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Author |
Saberi-Pouya, S.; Vazifehshenas, T.; Saleh, M.; Farmanbar, M.; Salavati-fard, T. |
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Title |
Plasmon modes in monolayer and double-layer black phosphorus under applied uniaxial strain |
Type |
A1 Journal article |
| |
Year |
2018 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
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| |
Volume |
123 |
Issue |
17 |
Pages |
174301 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We study the effects of an applied in-plane uniaxial strain on the plasmon dispersions of monolayer, bilayer, and double-layer black phosphorus structures in the long-wavelength limit within the linear elasticity theory. In the low-energy limit, these effects can be modeled through the change in the curvature of the anisotropic energy band along the armchair and zigzag directions. We derive analytical relations of the plasmon modes under uniaxial strain and show that the direction of the applied strain is important. Moreover, we observe that along the armchair direction, the changes of the plasmon dispersion with strain are different and larger than those along the zigzag direction. Using the analytical relations of two-layer phosphorene systems, we found that the strain-dependent orientation factor of layers could be considered as a means to control the variations of the plasmon energy. Furthermore, our study shows that the plasmonic collective modes are more affected when the strain is applied equally to the layers compared to the case in which the strain is applied asymmetrically to the layers. We also calculate the effect of strain on the drag resistivity in a double-layer black phosphorus structure and obtain that the changes in the plasmonic excitations, due to an applied strain, are mainly responsible for the predicted results. This study can be readily extended to other anisotropic two-dimensional materials. Published by AIP Publishing. |
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Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
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Wos |
000431651600014 |
Publication Date |
2018-05-01 |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-8979; 1089-7550 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.068 |
Times cited |
4 |
Open Access |
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Notes |
; ; |
Approved  |
Most recent IF: 2.068 |
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Call Number |
UA @ lucian @ c:irua:151522UA @ admin @ c:irua:151522 |
Serial |
5037 |
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Author |
Beckers, A.; Thewissen, M.; Sorée, B. |
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Title |
Energy filtering in silicon nanowires and nanosheets using a geometric superlattice and its use for steep-slope transistors |
Type |
A1 Journal article |
| |
Year |
2018 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
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| |
Volume |
124 |
Issue |
14 |
Pages |
144304 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
This paper investigates energy filtering in silicon nanowires and nanosheets by resonant electron tunneling through a geometric superlattice. A geometric superlattice is any kind of periodic geometric feature along the transport direction of the nanowire or nanosheet. Multivalley quantum-transport simulations are used to demonstrate the manifestation of minibands and minibandgaps in the transmission spectra of such a superlattice. We find that the presence of different valleys in the conduction band of silicon favors a nanowire with a rectangular cross section for effective energy filtering. The obtained energy filter can consequently be used in the source extension of a field-effect transistor to prevent high-energy electrons from contributing to the leakage current. Self-consistent Schrodinger-Poisson simulations in the ballistic limit show minimum subthreshold swings of 6 mV/decade for geometric superlattices with indentations. The obtained theoretical performance metrics for the simulated devices are compared with conventional III-V superlatticeFETs and TunnelFETs. The adaptation of the quantum transmitting boundary method to the finite-element simulation of 3-D structures with anisotropic effective mass is presented in Appendixes A and B. Our results bare relevance in the search for steep-slope transistor alternatives which are compatible with the silicon industry and can overcome the power-consumption bottleneck inherent to standard CMOS technologies. Published by AIP Publishing. |
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Corporate Author |
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Thesis |
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Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000447148100011 |
Publication Date |
2018-10-11 |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-8979; 1089-7550 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.068 |
Times cited |
3 |
Open Access |
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Notes |
; ; |
Approved |
Most recent IF: 2.068 |
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Call Number |
UA @ lucian @ c:irua:154729UA @ admin @ c:irua:154729 |
Serial |
5099 |
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Author |
Mohammed, M.; Verhulst, A.S.; Verreck, D.; Van de Put, M.L.; Magnus, W.; Sorée, B.; Groeseneken, G. |
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Title |
Phonon-assisted tunneling in direct-bandgap semiconductors |
Type |
A1 Journal article |
| |
Year |
2019 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
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Volume |
125 |
Issue |
1 |
Pages |
015701 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
In tunnel field-effect transistors, trap-assisted tunneling (TAT) is one of the probable causes for degraded subthreshold swing. The accurate quantum-mechanical (QM) assessment of TAT currents also requires a QM treatment of phonon-assisted tunneling (PAT) currents. Therefore, we present a multi-band PAT current formalism within the framework of the quantum transmitting boundary method. An envelope function approximation is used to construct the electron-phonon coupling terms corresponding to local Frohlich-based phonon-assisted inter-band tunneling in direct-bandgap III-V semiconductors. The PAT current density is studied in up to 100 nm long and 20 nm wide p-n diodes with the 2- and 15-band material description of our formalism. We observe an inefficient electron-phonon coupling across the tunneling junction. We further demonstrate the dependence of PAT currents on the device length, for our non-self-consistent formalism which neglects changes in the electron distribution function caused by the electron-phonon coupling. Finally, we discuss the differences in doping dependence between direct band-to-band tunneling and PAT current. Published under license by AIP Publishing. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000455350200021 |
Publication Date |
2019-01-02 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-8979; 1089-7550 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.068 |
Times cited |
2 |
Open Access |
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Notes |
; This work was supported by Imec's Industrial Affiliation Program. ; |
Approved |
Most recent IF: 2.068 |
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Call Number |
UA @ admin @ c:irua:156735 |
Serial |
5224 |
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Author |
Verreck, D.; Verhulst, A.S.; Van de Put, M.L.; Sorée, B.; Magnus, W.; Collaert, N.; Mocuta, A.; Groeseneken, G. |
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Title |
Self-consistent procedure including envelope function normalization for full-zone Schrodinger-Poisson problems with transmitting boundary conditions |
Type |
A1 Journal article |
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Year |
2018 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
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Volume |
124 |
Issue |
20 |
Pages |
204501 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
In the quantum mechanical simulation of exploratory semiconductor devices, continuum methods based on a k.p/envelope function model have the potential to significantly reduce the computational burden compared to prevalent atomistic methods. However, full-zone k.p/envelope function simulation approaches are scarce and existing implementations are not self-consistent with the calculation of the electrostatic potential due to the lack of a stable procedure and a proper normalization of the multi-band envelope functions. Here, we therefore present a self-consistent procedure based on a full-zone spectral k.p/envelope function band structure model. First, we develop a proper normalization for the multi-band envelope functions in the presence of transmitting boundary conditions. This enables the calculation of the free carrier densities. Next, we construct a procedure to obtain self-consistency of the carrier densities with the electrostatic potential. This procedure is stabilized with an adaptive scheme that relies on the solution of Poisson's equation in the Gummel form, combined with successive underrelaxation. Finally, we apply our procedure to homostructure In0.53Ga0.47As tunnel field-effect transistors (TFETs) and staggered heterostructure GaAs0.5Sb0.5/In0.53Ga0.47As TFETs and show the importance of self-consistency on the device predictions for scaled dimensions. Published by AIP Publishing. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000451743900015 |
Publication Date |
2018-11-30 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-8979; 1089-7550 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.068 |
Times cited |
1 |
Open Access |
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Notes |
; This work was supported by imec's Industrial Affiliation Program. ; |
Approved |
Most recent IF: 2.068 |
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Call Number |
UA @ admin @ c:irua:156291 |
Serial |
5228 |
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Author |
Milovanović, S.P.; Covaci, L.; Peeters, F.M. |
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Title |
Strain fields in graphene induced by nanopillar mesh |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
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Volume |
125 |
Issue |
8 |
Pages |
082534 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The mechanical and electronic properties of a graphene membrane placed on top of a triangular superlattice of nanopillars are investigated. We use molecular dynamics simulations to access the deformation fields and the tight-binding approaches to calculate the electronic properties. Ripples form in the graphene layer that span across the unit cell, connecting neighboring pillars, in agreement with recent experiments. We find that the resulting pseudo-magnetic field (PMF) varies strongly across the unit cell. We investigate the dependence of PMF on unit cell boundary conditions, height of the pillars, and the strength of the van der Waals interaction between graphene and the substrate. We find direct correspondence with typical experiments on pillars, showing intrinsic “slack” in the graphene membrane. PMF values are confirmed by the local density of states calculations performed at different positions of the unit cell showing pseudo-Landau levels with varying spacings. Our findings regarding the relaxed membrane configuration and the induced strains are transferable to other flexible 2D membranes. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000460033800038 |
Publication Date |
2019-01-16 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-8979; 1089-7550 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.068 |
Times cited |
9 |
Open Access |
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Notes |
; S.P.M. is supported by the Flemish Science Foundation (FWO). ; |
Approved |
Most recent IF: 2.068 |
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Call Number |
UA @ admin @ c:irua:158605 |
Serial |
5231 |
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Author |
Gu, J.-G.; Zhang, Y.; Gao, M.-X.; Wang, H.-Y.; Zhang, Q.-Z.; Yi, L.; Jiang, W. |
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Title |
Enhancement of surface discharge in catalyst pores in dielectric barrier discharges |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
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Volume |
125 |
Issue |
15 |
Pages |
153303 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The generation of high-density plasmas on the surface of porous catalysts is very important for plasma catalysis, as it determines the active surface of the catalyst that is available for the reaction. In this work, we investigate the mechanism of surface and volume plasma streamer formation and propagation near micro-sized pores in dielectric barrier discharges operating in air at atmospheric pressure. A two-dimensional particle-in-cell/ Monte Carlo collision model is used to model the individual kinetic behavior of plasma species. Our calculations indicate that the surface discharge is enhanced on the surface of the catalyst pores compared with the microdischarge inside the catalyst pores. The reason is that the surface ionization wave induces surface charging along the catalyst pore sidewalls, leading to a strong electric field along the pore sidewalls, which in turn further enhances the surface discharge. Therefore, highly concentrated reactive species occur on the surfaces of the catalyst pores, indicating high-density plasmas on the surface of porous catalysts. Indeed, the maximum electron impact excitation and ionization rates occur on the pore surface, indicating the more pronounced production of excited state and electron-ion pairs on the pore surface than inside the pore, which may profoundly affect the plasma catalytic process. Published under license by AIP Publishing. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000465441200022 |
Publication Date |
2019-04-15 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-8979; 1089-7550 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.068 |
Times cited |
4 |
Open Access |
Not_Open_Access |
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Notes |
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Approved |
Most recent IF: 2.068 |
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Call Number |
UA @ admin @ c:irua:160397 |
Serial |
5273 |
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Author |
Chen, Q.; Li, L.L.; Peeters, F.M. |
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Title |
Inner and outer ring states of MoS2 quantum rings : energy spectrum, charge and spin currents |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
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Volume |
125 |
Issue |
24 |
Pages |
244303 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We investigate the energy levels and persistent currents of MoS2 quantum rings having different shapes and edge types in the presence of a perpendicular magnetic field by means of the tight-binding approach. We find states localized at the inner and outer boundaries of the ring. These energy levels exhibit different magnetic field dependences for the inner and outer ring states due to their different localization properties. They both exhibit the usual Aharanov-Bohm oscillations but with different oscillation periods. In the presence of spin-orbit coupling, we show distinct spin and charge persistent currents for inner and outer ring states. We find well-defined spin currents with negligibly small charge currents. This is because the local currents of spin-up and -down states flow in opposite directions. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000474439600026 |
Publication Date |
2019-06-25 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-8979; 1089-7550 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.068 |
Times cited |
11 |
Open Access |
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Notes |
; This work was supported by the Hunan Provincial Natural Science Foundation of China (Nos. 2015JJ2040, 2018JJ2080, and 2018JJ4047), the National Natural Science Foundation of China (NNSFC) (No. 51502087), the Scientific Research Fund of Hunan Provincial Education Department (Nos. 15A042, 15B056, and 17B060), and the Flemish Science Foundation (FWO-VI). ; |
Approved |
Most recent IF: 2.068 |
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Call Number |
UA @ admin @ c:irua:161309 |
Serial |
5417 |
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Author |
Bafekry, A.; Shayesteh, S.F.; Ghergherehchi, M.; Peeters, F.M. |
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Title |
Tuning the bandgap and introducing magnetism into monolayer BC3 by strain/defect engineering and adatom/molecule adsorption |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
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Volume |
126 |
Issue |
14 |
Pages |
144304 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Using first-principles calculations, we study the structural, electronic, and optical properties of pristine BC3. Our results show that BC3 is a semiconductor which can be useful in optoelectronic device applications. Furthermore, we found that the electronic properties of BC3 can be modified by strain and the type of edge states. With increasing thickness, the indirect bandgap decreases from 0.7 eV (monolayer) to 0.27 eV (bulk). Upon uniaxial tensile strain along the armchair and zigzag directions, the bandgap slightly decreases, and with increasing uniaxial strain, the bandgap decreases, and when reaching -8%, a semiconductor-to-metal transition occurs. By contrast, under biaxial strain, the bandgap increases to 1.2 eV in +8% and decreases to zero in -8%. BC3 nanoribbons with different widths exhibit magnetism at the zigzag edges, while, at the armchair edges, they become semiconductor, and the bandgap is in the range of 1.0-1.2 eV. Moreover, we systematically investigated the effects of adatoms/molecule adsorption and defects on the structural, electronic, and magnetic properties of BC3. The adsorption of various adatoms and molecules as well as topological defects (vacancies and Stone-Wales defects) can modify the electronic properties. Using these methods, one can tune BC3 into a metal, half-metal, ferromagnetic-metal, and dilute-magnetic semiconductor or preserve its semiconducting character. Published under license by AIP Publishing. |
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Corporate Author |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000503995300019 |
Publication Date |
2019-10-10 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-8979; 1089-7550 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.068 |
Times cited |
56 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.068 |
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Call Number |
UA @ admin @ c:irua:165160 |
Serial |
6328 |
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Author |
Bafekry, A.; Shayesteh, S.F.; Peeters, F.M. |
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Title |
Two-dimensional carbon nitride (2DCN) nanosheets : tuning of novel electronic and magnetic properties by hydrogenation, atom substitution and defect engineering |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
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Volume |
126 |
Issue |
21 |
Pages |
215104 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
By employing first-principles calculations within the framework of density functional theory, we investigated the structural, electronic, and magnetic properties of graphene and various two-dimensional carbon-nitride (2DNC) nanosheets. The different 2DCN gives rise to diverse electronic properties such as metals (C3N2), semimetals (C4N and C9N4), half-metals (C4N3), ferromagnetic-metals (C9N7), semiconductors (C2N, C3N, C3N4, C6N6, and C6N8), spin-glass semiconductors (C10N9 and C14N12), and insulators (C2N2). Furthermore, the effects of adsorption and substitution of hydrogen atoms as well as N-vacancy defects on the electronic and magnetic properties are systematically studied. The introduction of point defects, including N vacancies, interstitial H impurity into graphene and different 2DCN crystals, results in very different band structures. Defect engineering leads to the discovery of potentially exotic properties that make 2DCN interesting for future investigations and emerging technological applications with precisely tailored properties. These properties can be useful for applications in various fields such as catalysis, energy storage, nanoelectronic devices, spintronics, optoelectronics, and nanosensors. Published under license by AIP Publishing. |
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Publisher |
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Place of Publication |
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Language |
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Wos |
000504007300023 |
Publication Date |
2019-12-02 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-8979; 1089-7550 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.068 |
Times cited |
70 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.068 |
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Call Number |
UA @ admin @ c:irua:165733 |
Serial |
6329 |
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Author |
Bruggeman, P.J.; Bogaerts, A.; Pouvesle, J.M.; Robert, E.; Szili, E.J. |
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Title |
Plasma–liquid interactions |
Type |
A1 Journal Article |
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Year |
2021 |
Publication |
Journal Of Applied Physics |
Abbreviated Journal |
J Appl Phys |
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Volume |
130 |
Issue |
20 |
Pages |
200401 |
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Keywords |
A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
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Place of Publication |
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Wos |
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Publication Date |
2021-11-28 |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-8979 |
ISBN |
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Additional Links |
UA library record |
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Impact Factor |
2.068 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 2.068 |
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Call Number |
PLASMANT @ plasmant @c:irua:184245 |
Serial |
6830 |
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Author |
Milošević, M.V.; Mandrus, D. |
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Title |
2D quantum materials : magnetism and superconductivity |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Journal Of Applied Physics |
Abbreviated Journal |
J Appl Phys |
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Volume |
130 |
Issue |
18 |
Pages |
180401 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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| |
Language |
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Wos |
000720289900004 |
Publication Date |
2021-11-11 |
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| |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0021-8979; 1089-7550 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
|
| |
Impact Factor |
2.068 |
Times cited |
|
Open Access |
Not_Open_Access |
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| |
Notes |
|
Approved |
Most recent IF: 2.068 |
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| |
Call Number |
UA @ admin @ c:irua:184090 |
Serial |
6963 |
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| Permanent link to this record |
| |
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| |
|
Author |
Bafekry, A.; Stampfl, C.; Naseri, M.; Fadlallah, M.M.; Faraji, M.; Ghergherehchi, M.; Gogova, D.; Feghhi, S.A.H. |
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| |
Title |
Effect of electric field and vertical strain on the electro-optical properties of the MoSi2N4 bilayer : a first-principles calculation |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Journal Of Applied Physics |
Abbreviated Journal |
J Appl Phys |
|
| |
Volume |
129 |
Issue |
15 |
Pages |
155103 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
Recently, a two-dimensional (2D) MoSi 2N 4 (MSN) structure has been successfully synthesized [Hong et al., Science 369(6504), 670-674 (2020)]. Motivated by this result, we investigate the structural, electronic, and optical properties of MSN monolayer (MSN-1L) and bilayer (MSN-2L) under the applied electric field (E-field) and strain using density functional theory calculations. We find that the MSN-2L is a semiconductor with an indirect bandgap of 1.60 (1.80)eV using Perdew-Burke-Ernzerhof (HSE06). The bandgap of MSN-2L decreases as the E-field increases from 0.1 to 0.6V/angstrom and for larger E-field up to 1.0V/angstrom the bilayer becomes metallic. As the vertical strain increases, the bandgap decreases; more interestingly, a semiconductor to a metal phase transition is observed at a strain of 12 %. Furthermore, the optical response of the MSN-2L is in the ultraviolet (UV) region of the electromagnetic spectrum. The absorption edge exhibits a blue shift by applying an E-field or a vertical compressive strain. The obtained interesting properties suggest MSN-2L as a promising material in electro-mechanical and UV opto-mechanical devices. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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| |
Language |
|
Wos |
000640620400003 |
Publication Date |
2021-04-15 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0021-8979; 1089-7550 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.068 |
Times cited |
|
Open Access |
OpenAccess |
|
| |
Notes |
|
Approved |
Most recent IF: 2.068 |
|
| |
Call Number |
UA @ admin @ c:irua:178233 |
Serial |
6981 |
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| Permanent link to this record |
| |
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| |
|
Author |
Nematollahi, P.; Esrafili, M.D.; Neyts, E.C. |
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| |
Title |
The role of healed N-vacancy defective BC2N sheet and nanotube by NO molecule in oxidation of NO and CO gas molecules |
Type |
A1 Journal article |
| |
Year |
2018 |
Publication |
Surface science : a journal devoted to the physics and chemistry of interfaces |
Abbreviated Journal |
Surf Sci |
|
| |
Volume |
672-673 |
Issue |
672-673 |
Pages |
39-46 |
|
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
In this study, the healing of N-vacancy boron carbonitride nanosheet (NV-BC2NNS) and nanotube (NV-BC2NNT) by NO molecule is studied by means of density functional theory calculations. Two different N-vacancies are considered in each of these structures in which the vacancy site is surrounded by either three B-atoms (NB) or by two B- and one C-atom (NBC). By means of the healed BC2NNS and BC2NNT as a support, the removal of two toxic gas molecules (NO and CO) are applicable. It should be noted that the obtained energy barriers of both healing and oxidizing processes are significantly lower than those of graphene, carbon nanotubes or boron nitride nanostructures. Also, at the end of the oxidation process, the pure BC2NNS or BC2NNT is obtained without any additional defects. Therefore, by using this method, we can considerably purify the defective BC2NNS/BC2NNT. Moreover, according to the thermochemistry calculations we can further confirm that the healing process of the NV-BC2NNS and NV-BC2NNT by NO are feasible at room temperature. So, we can claim that this study could be very helpful in both purifying the defective BC2NNS/BC2NNT while in the same effort removing toxic NO and CO gases. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
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| |
Language |
|
Wos |
000432614700007 |
Publication Date |
2018-03-08 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0039-6028 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.062 |
Times cited |
1 |
Open Access |
OpenAccess |
|
| |
Notes |
|
Approved |
Most recent IF: 2.062 |
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| |
Call Number |
UA @ lucian @ c:irua:151478 |
Serial |
5044 |
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| Permanent link to this record |
| |
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| |
|
Author |
Bafekry, A.; Shahrokhi, M.; Yagmurcukardes, M.; Gogova, D.; Ghergherehchi, M.; Akgenc, B.; Feghhi, S.A.H. |
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| |
Title |
Surface functionalization of the honeycomb structure of zinc antimonide (ZnSb) monolayer : a first-principles study |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Surface Science |
Abbreviated Journal |
Surf Sci |
|
| |
Volume |
707 |
Issue |
|
Pages |
121796 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
Structural, electronic, optic and vibrational properties of Zinc antimonide (ZnSb) monolayers and their func-tionalized (semi-fluorinated and fully chlorinated) structures are investigated by means of the first-principles calculations. The phonon dispersion curves reveal the presence of imaginary frequencies and thus confirm the dynamical instability of ZnSb monolayer. The calculated electronic band structure corroborates the metallic character with fully-relativistic calculations. Moreover, we analyze the surface functionalization effect on the structural, vibrational, and electronic properties of the pristine ZnSb monolayer. The semi-fluorinated and fully-chlorinated ZnSb monolayers are shown to be dynamically stable in contrast to the ZnSb monolayer. At the same time, semi-fluorination and fully-chlorination of ZnSb monolayer could effectively modulate the metallic elec-tronic properties of pristine ZnSb. In addition, a magnetic metal to a nonmagnetic semiconductor transition with a band gap of 1 eV is achieved via fluorination, whereas a transition to a semiconducting state with 1.4 eV band gap is found via chlorination of the ZnSb monolayer. According to the optical properties analysis, the first ab-sorption peaks of the fluorinated-and chlorinated-ZnSb monolayers along the in-plane polarization are placed in the infrared range of spectrum, while they are in the middle ultraviolet for the out-of-plane polarization. Interestingly, the optically anisotropic behavior of these novel monolayers along the in-plane polarizations is highly desirable for design of polarization-sensitive photodetectors. The results of the calculations clearly proved that the tunable electronic properties of the ZnSb monolayer can be realized by chemical functionalization for application in the next generation nanoelectronic devices. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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| |
Language |
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Wos |
000626633500001 |
Publication Date |
2020-12-31 |
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| |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
0039-6028 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.062 |
Times cited |
|
Open Access |
OpenAccess |
|
| |
Notes |
|
Approved |
Most recent IF: 2.062 |
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| |
Call Number |
UA @ admin @ c:irua:177623 |
Serial |
7026 |
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| Permanent link to this record |
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| |
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Author |
Saniz, R.; Xu, Y.; Matsubara, M.; Amini, M.N.; Dixit, H.; Lamoen, D.; Partoens, B. |
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| |
Title |
A simplified approach to the band gap correction of defect formation energies : Al, Ga, and In-doped ZnO |
Type |
A1 Journal article |
| |
Year |
2013 |
Publication |
The journal of physics and chemistry of solids |
Abbreviated Journal |
J Phys Chem Solids |
|
| |
Volume |
74 |
Issue |
1 |
Pages |
45-50 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
|
| |
Abstract |
The calculation of defect levels in semiconductors within a density functional theory approach suffers greatly from the band gap problem. We propose a band gap correction scheme that is based on the separation of energy differences in electron addition and relaxation energies. We show that it can predict defect levels with a reasonable accuracy, particularly in the case of defects with conduction band character, and yet is simple and computationally economical. We apply this method to ZnO doped with group III elements (Al, Ga, In). As expected from experiment, the results indicate that Zn substitutional doping is preferred over interstitial doping in Al, Ga, and In-doped ZnO, under both zinc-rich and oxygen-rich conditions. Further, all three dopants act as shallow donors, with the +1 charge state having the most advantageous formation energy. Also, doping effects on the electronic structure of ZnO are sufficiently mild so as to affect little the fundamental band gap and lowest conduction bands dispersion, which secures their n-type transparent conducting behavior. A comparison with the extrapolation method based on LDA+U calculations and with the HeydScuseriaErnzerhof hybrid functional (HSE) shows the reliability of the proposed scheme in predicting the thermodynamic transition levels in shallow donor systems. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000311062500009 |
Publication Date |
2012-08-10 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
0022-3697; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.059 |
Times cited |
36 |
Open Access |
|
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| |
Notes |
Fwo; Bof-Nio |
Approved |
Most recent IF: 2.059; 2013 IF: 1.594 |
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| |
Call Number |
UA @ lucian @ c:irua:101782 |
Serial |
3004 |
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| Permanent link to this record |
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Author |
Gillie, L.J.; Palmer, H.M.; Wright, A.J.; Hadermann, J.; Van Tendeloo, G.; Greaves, C. |
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| |
Title |
Crystallographic and magnetic structures of Y0.8Sr2.2Mn2GaO8-\delta: a new vacancy-ordered perovskite structure |
Type |
A1 Journal article |
| |
Year |
2004 |
Publication |
The journal of physics and chemistry of solids |
Abbreviated Journal |
J Phys Chem Solids |
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| |
Volume |
65 |
Issue |
|
Pages |
87-93 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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| |
Language |
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Wos |
000188127400014 |
Publication Date |
2003-10-16 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
0022-3697; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.059 |
Times cited |
15 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 2.059; 2004 IF: 0.988 |
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| |
Call Number |
UA @ lucian @ c:irua:43875 |
Serial |
585 |
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| Permanent link to this record |
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| |
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Author |
Saniz, R.; Sarmadian, N.; Partoens, B.; Batuk, M.; Hadermann, J.; Marikutsa, A.; Rumyantseva, M.; Gaskov, A.; Lamoen, D. |
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| |
Title |
First-principles study of CO and OH adsorption on in-doped ZnO surfaces |
Type |
A1 Journal article |
| |
Year |
2019 |
Publication |
The journal of physics and chemistry of solids |
Abbreviated Journal |
J Phys Chem Solids |
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| |
Volume |
132 |
Issue |
|
Pages |
172-181 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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| |
Abstract |
We present a first-principles computational study of CO and OH adsorption on non-polar ZnO (10¯10) surfaces doped with indium. The calculations were performed using a model ZnO slab. The position of the In dopants was varied from deep bulk-like layers to
the surface layers. It was established that the preferential location of the In atoms is at the surface by examining the dependence of
the defect formation energy as well as the surface energy on In location. The adsorption sites on the surface of ZnO and the energy
of adsorption of CO molecules and OH-species were determined in connection to In doping. It was found that OH has higher
bonding energy to the surface than CO. The presence of In atoms at the surface of ZnO is favorable for CO adsorption, resulting
in an elongation of the C-O bond and in charge transfer to the surface. The effect of CO and OH adsorption on the electronic
and conduction properties of surfaces was assessed. We conclude that In-doped ZnO surfaces should present a higher electronic
response upon adsorption of CO. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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| |
Language |
|
Wos |
000472124700023 |
Publication Date |
2019-04-25 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0022-3697 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.059 |
Times cited |
7 |
Open Access |
Not_Open_Access: Available from 26.04.2021
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| |
Notes |
FWO-Vlaanderen, G0D6515N ; ERA.Net RUS Plus, 096 ; VSC; HPC infrastructure of the University of Antwerp; FWO-Vlaanderen; Flemish Government-department EWI; |
Approved |
Most recent IF: 2.059 |
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| |
Call Number |
EMAT @ emat @UA @ admin @ c:irua:159656 |
Serial |
5170 |
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| Permanent link to this record |
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Author |
Longo, R.; Ferrarotti, M.; Garcia Sánchez, C.; Derudi, M.; Parente, A. |
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| |
Title |
Advanced turbulence models and boundary conditions for flows around different configurations of ground-mounted buildings |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Journal of wind engineering and industrial aerodynamics |
Abbreviated Journal |
J Wind Eng Ind Aerod |
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| |
Volume |
167 |
Issue |
|
Pages |
160-182 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
When dealing with Atmospheric Boundary Layer (ABL) simulations, commercial computational fluid dynamics (CFD) acquires a strategic resonance. Thanks to its good compromise between accuracy of results and calculation time, RANS still represents a valid alternative to more resource-demanding methods. However, focusing on the models' performances in urban studies, LES generally outmatches RANS results, even if the former is at least one order of magnitude more expensive. Consequently, the present work aims to propose a variety of approaches meant to solve some of the major problems linked to RANS simulations and to further improve its accuracy in typical urban contexts. All of these models are capable of switching from an undisturbed flux formulation to a disturbed one through a local deviation or a marker function. For undisturbed flows, a comprehensive approach is adopted, solving the issue of the erroneous stream-wise gradients affecting the turbulent profiles. Around obstacles, Non-Linear Eddy-Viscosity closures are adopted, due to their prominent capability in capturing the anisotropy of turbulence. The purpose of this work is then to propose a new Building Influence Area concept and to offer more affordable alternatives to LES simulations without sacrificing a good grade of accuracy. |
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Address |
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Corporate Author |
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Thesis |
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| |
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
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| |
Language |
|
Wos |
000405766600013 |
Publication Date |
2017-05-02 |
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| |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
0167-6105 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.049 |
Times cited |
9 |
Open Access |
Not_Open_Access |
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| |
Notes |
; ; |
Approved |
Most recent IF: 2.049 |
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| |
Call Number |
UA @ lucian @ c:irua:145191 |
Serial |
4713 |
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| Permanent link to this record |
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| |
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Author |
Pardoen, T.; Colla, M.-S.; Idrissi, H.; Amin-Ahmadi, B.; Wang, B.; Schryvers, D.; Bhaskar, U.K.; Raskin, J.-P. |
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| |
Title |
A versatile lab-on-chip test platform to characterize elementary deformation mechanisms and electromechanical couplings in nanoscopic objects |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Comptes rendus : physique |
Abbreviated Journal |
Cr Phys |
|
| |
Volume |
17 |
Issue |
17 |
Pages |
485-495 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
| |
Abstract |
A nanomechanical on-chip test platform has recently been developed to deform under a variety of loading conditions freestanding thin films, ribbons and nanowires involving submicron dimensions. The lab-on-chip involves thousands of elementary test structures from which the elastic modulus, strength, strain hardening, fracture, creep properties can be extracted. The technique is amenable to in situ transmission electron microscopy (TEM) investigations to unravel the fundamental underlying deformation and fracture mechanisms that often lead to size-dependent effects in small-scale samples. The method allows addressing electrical and magnetic couplings as well in order to evaluate the impact of large mechanical stress levels on different solid-state physics phenomena. We had the chance to present this technique in details to Jacques Friedel in 2012 who, unsurprisingly, made a series of critical and very relevant suggestions. In the spirit of his legacy, the paper will address both mechanics of materials related phenomena and couplings with solids state physics issues. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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| |
Language |
|
Wos |
000373524300020 |
Publication Date |
2015-12-01 |
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| |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
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Edition |
|
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| |
ISSN |
1631-0705 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.048 |
Times cited |
7 |
Open Access |
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| |
Notes |
This research has been performed with the financial support of the “Politique scientifique fédérale” under the framework of the interuniversity attraction poles program, IAP7/21, as well as with the support of the “Communauté française de Belgique” under the program “Actions de recherche concertées” ARC 05/10-330 and ARC Convention No. 11/16-037. The support of the “Fonds belge pour la recherche dans l'industrie et l'agriculture (FRIA)” for M.-S. Colla is also gratefully acknowledged as are the FWO research projects G012012N “Understanding nanocrystalline mechanical behavior from structural investigations” for B. Amin-Ahmadi. |
Approved |
Most recent IF: 2.048 |
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| |
Call Number |
c:irua:129995 |
Serial |
4014 |
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| Permanent link to this record |
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Author |
Cautaerts, N.; Delville, R.; Dietz, W.; Verwerft, M. |
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| |
Title |
Thermal creep properties of Ti-stabilized DIN 1.4970 (15-15Ti) austenitic stainless steel pressurized cladding tubes |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Journal of nuclear materials |
Abbreviated Journal |
J Nucl Mater |
|
| |
Volume |
493 |
Issue |
|
Pages |
154-167 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
|
| |
Abstract |
This paper presents a large database of thermal creep data from pressurized unirradiated DIN 1.4970 Ti-stabilized austenitic stainless steel (i.e. EN 1515CrNiMoTiB or “15-15Ti”) cladding tubes from more than 1000 bi-axial creep tests conducted during the fast reactor R&D program of the DeBeNe (Deutschland-Belgium- Netherlands) consortium between the 1960's to the late 1980's. The data comprises creep rate and time-to-rupture between 600 and 750 degrees C and a large range of stresses. The data spans tests on material from around 70 different heats and 30 different melts. Around one fourth of the data was obtained from cold worked material, the rest was obtained on cold worked + aged (800 degrees C, 2 h) material. The data are graphically presented in log-log graphs. The creep rate data is fit with a sinh correlation, the time to rupture data is fit with a modified exponential function through the Larson-Miller parameter. Local equivalent parameters to Norton's law are calculated and compared to literature values for these types of steels and related to possible creep mechanisms. Some time to rupture data above 950 degrees C is compared to literature dynamic recrystallization data. Time to rupture data between 600 and 750 degrees C is also compared to literature data from 316 steel. Time to rupture was correlated directly to creep rate with the Monkman-Grant relationship at different temperatures. (C) 2017 Elsevier B.V. All rights reserved. |
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Address |
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Corporate Author |
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Thesis |
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| |
Publisher |
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Place of Publication |
Amsterdam |
Editor |
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| |
Language |
|
Wos |
000408044000018 |
Publication Date |
2017-06-11 |
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| |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
0022-3115 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.048 |
Times cited |
5 |
Open Access |
OpenAccess |
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| |
Notes |
; ; |
Approved |
Most recent IF: 2.048 |
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| |
Call Number |
UA @ lucian @ c:irua:145686 |
Serial |
4753 |
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| Permanent link to this record |
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| |
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Author |
Cautaerts, N.; Delville, R.; Stergar, E.; Schryvers, D.; Verwerft, M. |
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| |
Title |
Tailoring the Ti-C nanoprecipitate population and microstructure of titanium stabilized austenitic steels |
Type |
A1 Journal article |
| |
Year |
2018 |
Publication |
Journal of nuclear materials |
Abbreviated Journal |
J Nucl Mater |
|
| |
Volume |
507 |
Issue |
507 |
Pages |
177-187 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
The present work reports on the microstructural evolution of a new heat of 24% cold worked austenitic DIN 1.4970 (15-15Ti) nuclear cladding steel subjected to ageing heat treatments of varying duration between 500 and 800 degrees C (by steps of 100 degrees C). The primary aim was studying the finely dispersed Ti-C nanoprecipitate population, which are thought to be beneficial for creep and swelling resistance during service. Their size distribution and number density were estimated through dark field imaging and bright field Moire imaging techniques in the transmission electron microscope. Nanoprecipitates formed at and above 600 degrees C, which is a lower temperature than previously reported. The observed nucleation, growth and coarsening behavior of the nanoprecipitates were consistent with simple diffusion arguments. The formation of nanoprecipitates coincided with significant dissociation of dislocations as evidenced by weak beam dark field imaging. Possible mechanisms, including Silcock's stacking fault growth model and Suzuki segregation, are discussed. Recrystallization observed after extended ageing at 800 degrees C caused the redissolution of nanoprecipitates. Large primary Ti(C,N) and (Ti,Mo)C precipitates that occur in the as-received material, and M23C6 precipitates that nucleate on grain boundaries at low temperatures were also characterized by a selective dissolution procedure involving filtration, X-ray diffraction and quantitative Rietveld refinement. The partitioning of key elements between the different phases was derived by combining these findings and was consistent with thermodynamic considerations and the processing history of the steel. (C) 2018 Elsevier B.V. All rights reserved. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
000438019800021 |
Publication Date |
2018-04-30 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
0022-3115 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.048 |
Times cited |
1 |
Open Access |
Not_Open_Access |
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| |
Notes |
; We would like to acknowledge ENGIE, SCK.CEN, the SCK.CEN academy and the MYRRHA project for the financial support of this work. Special thanks to T. Wangle and P. Dries for their help with filtration and gravimetry. Also thanks to Dr. G. Leinders for the discussions on XRD and Rietveld refinement. Thanks to E. Charalampopoulou and A. Youssef for assisting with the dissolution experiments. ; |
Approved |
Most recent IF: 2.048 |
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| |
Call Number |
UA @ lucian @ c:irua:152382 |
Serial |
5043 |
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| Permanent link to this record |
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Author |
Cotte, M.; Genty-Vincent, A.; Janssens, K.; Susini, J. |
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| |
Title |
Applications of synchrotron X-ray nano-probes in the field of cultural heritage |
Type |
A1 Journal article |
| |
Year |
2018 |
Publication |
Comptes rendus : physique |
Abbreviated Journal |
Cr Phys |
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| |
Volume |
19 |
Issue |
7 |
Pages |
575-588 |
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| |
Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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| |
Abstract |
Synchrotron-based techniques are increasingly used in the field of cultural heritage, and this review focuses notably on the application of nano-beams to access high-spatial-resolution information on fragments sampled in historical or model artworks. Depending on the targeted information, various nano-analytical techniques can be applied, providing both identification and localization of the various components. More precisely, nano-X-ray fluorescence probes elements, nano-X-ray diffraction identify crystalline phases, and nano X-ray absorption spectroscopy is sensitive to speciation. Furthermore, computed tomography-based techniques can provide useful information about the morphology and in particular the porosity of materials. (C) 2018 Academie des sciences. Published by Elsevier Masson SAS. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000451631400006 |
Publication Date |
2018-08-13 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1631-0705; 1878-1535 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.048 |
Times cited |
3 |
Open Access |
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Notes |
; ; |
Approved |
Most recent IF: 2.048 |
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Call Number |
UA @ admin @ c:irua:156320 |
Serial |
5476 |
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| Permanent link to this record |
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Author |
Batuk, D.; Batuk, M.; Abakumov, A.M.; Hadermann, J. |
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Title |
Synergy between transmission electron microscopy and powder diffraction : application to modulated structures |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Acta crystallographica: section B: structural science |
Abbreviated Journal |
Acta Crystallogr B |
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| |
Volume |
71 |
Issue |
71 |
Pages |
127-143 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
The crystal structure solution of modulated compounds is often very challenging, even using the well established methodology of single-crystal X-ray crystallography. This task becomes even more difficult for materials that cannot be prepared in a single-crystal form, so that only polycrystalline powders are available. This paper illustrates that the combined application of transmission electron microscopy (TEM) and powder diffraction is a possible solution to the problem. Using examples of anion-deficient perovskites modulated by periodic crystallographic shear planes, it is demonstrated what kind of local structural information can be obtained using various TEM techniques and how this information can be implemented in the crystal structure refinement against the powder diffraction data. The following TEM methods are discussed: electron diffraction (selected area electron diffraction, precession electron diffraction), imaging (conventional high-resolution TEM imaging, high-angle annular dark-field and annular bright-field scanning transmission electron microscopy) and state-of-the-art spectroscopic techniques (atomic resolution mapping using energy-dispersive X-ray analysis and electron energy loss spectroscopy). |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Copenhagen |
Editor |
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Language |
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Wos |
000352166500002 |
Publication Date |
2015-04-01 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
2052-5206; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.032 |
Times cited |
11 |
Open Access |
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Notes |
Fwo G039211n |
Approved |
Most recent IF: 2.032; 2015 IF: NA |
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Call Number |
c:irua:124411 |
Serial |
3408 |
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| Permanent link to this record |
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Author |
Callaert, C.; Bercx, M.; Lamoen, D.; Hadermann, J. |
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Title |
Interstitial defects in the van der Waals gap of Bi2Se3 |
Type |
A1 Journal article |
| |
Year |
2019 |
Publication |
Acta Crystallographica. Section B: Structural Science, Crystal Engineering and Materials (Online) |
Abbreviated Journal |
Acta Crystallogr B |
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| |
Volume |
75 |
Issue |
4 |
Pages |
717-732 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Bi<sub>2</sub>Se<sub>3</sub>is a thermoelectric material and a topological insulator. It is slightly conducting in its bulk due to the presence of defects and by controlling the defects different physical properties can be fine tuned. However, studies of the defects in this material are often contradicting or inconclusive. Here, the defect structure of Bi<sub>2</sub>Se<sub>3</sub>is studied with a combination of techniques: high-resolution scanning transmission electron microscopy (HR-STEM), high-resolution energy-dispersive X-ray (HR-EDX) spectroscopy, precession electron diffraction tomography (PEDT), X-ray diffraction (XRD) and first-principles calculations using density functional theory (DFT). Based on these results, not only the observed defects are discussed, but also the discrepancies in results or possibilities across the techniques. STEM and EDX revealed interstitial defects with mainly Bi character in an octahedral coordination in the van der Waals gap, independent of the applied sample preparation method (focused ion beam milling or cryo-crushing). The inherent character of these defects is supported by their observation in the structure refinement of the EDT data. Moreover, the occupancy probability of the defects determined by EDT is inversely proportional to their corresponding DFT calculated formation energies. STEM also showed the migration of some atoms across and along the van der Waals gap. The kinetic barriers calculated using DFT suggest that some paths are possible at room temperature, while others are most probably beam induced. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000480512600024 |
Publication Date |
2019-08-01 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2052-5206 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.032 |
Times cited |
|
Open Access |
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Notes |
University of Antwerp, 31445 ; Acknowledgements We thank Artem M. Abakumov for providing the original Bi2Se3 sample and are also very grateful to Christophe Vandevelde for trying repeatedly to get good single crystal X-ray diffraction data out of each of our failed attempts at making an undeformed single crystal. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO-Vlaanderen and the Flemish Government-department EWI. |
Approved |
Most recent IF: 2.032 |
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Call Number |
EMAT @ emat @c:irua:161847 |
Serial |
5295 |
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| Permanent link to this record |
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Author |
Turner, S.; Tavernier, S.M.F.; Huyberechts, G.; Bals, S.; Batenburg, K.J.; Van Tendeloo, G. |
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Title |
Assisted spray pyrolysis production and characterisation of ZnO nanoparticles with narrow size distribution |
Type |
A1 Journal article |
| |
Year |
2010 |
Publication |
Journal of nanoparticle research |
Abbreviated Journal |
J Nanopart Res |
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Volume |
12 |
Issue |
2 |
Pages |
615-622 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Vision lab |
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Abstract |
Nano-sized ZnO particles with a narrow size distribution and high crystallinity were prepared from aqueous solutions with high concentrations of Zn2+ containing salts and citric acid in a conventional spray pyrolysis setup. Structure, morphology and size of the produced material were compared to ZnO material produced by simple spray pyrolysis of zinc nitrates in the same experimental setup. Using transmission electron microscopy and electron tomography it has been shown that citric acid-assisted spray pyrolysed material is made up of micron sized secondary particles comprising a shell of lightly agglomerated, monocrystalline primary ZnO nanoparticles with sizes in the 2030 nm range, separable by a simple ultrasonic treatment step. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
S.l. |
Editor |
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Language |
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Wos |
000275318700025 |
Publication Date |
2009-04-20 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1388-0764;1572-896X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.02 |
Times cited |
27 |
Open Access |
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Notes |
Esteem 026019 |
Approved |
Most recent IF: 2.02; 2010 IF: 3.253 |
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Call Number |
UA @ lucian @ c:irua:81771 |
Serial |
156 |
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| Permanent link to this record |
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Author |
Chaves, A.; Farias, G.A.; Peeters, F.M.; Ferreira, R. |
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Title |
The Split-operator technique for the study of spinorial wavepacket dynamics |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Communications in computational physics |
Abbreviated Journal |
Commun Comput Phys |
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| |
Volume |
17 |
Issue |
17 |
Pages |
850-866 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The split-operator technique for wave packet propagation in quantum systems is expanded here to the case of propagatingwave functions describing Schrodinger particles, namely, charge carriers in semiconductor nanostructures within the effective mass approximation, in the presence of Zeeman effect, as well as of Rashba and Dresselhaus spin-orbit interactions. We also demonstrate that simple modifications to the expanded technique allow us to calculate the time evolution of wave packets describing Dirac particles, which are relevant for the study of transport properties in graphene. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000353695400010 |
Publication Date |
2015-03-24 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1815-2406;1991-7120; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.004 |
Times cited |
24 |
Open Access |
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Notes |
; The authors gratefully acknowledge fruitful discussions with J. M. Pereira Jr. and R. N. Costa Filho. This work was financially supported by CNPq through the INCT-NanoBioSimes and the Science Without Borders programs (contract 402955/ 2012-9), PRONEX/FUNCAP, CAPES, the Bilateral programme between Flanders and Brazil, and the Flemish Science Foundation (FWO-Vl). ; |
Approved |
Most recent IF: 2.004; 2015 IF: 1.943 |
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Call Number |
c:irua:126028 |
Serial |
3593 |
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Author |
Živanić, M.; Espona‐Noguera, A.; Verswyvel, H.; Smits, E.; Bogaerts, A.; Lin, A.; Canal, C. |
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Title |
Injectable Plasma‐Treated Alginate Hydrogel for Oxidative Stress Delivery to Induce Immunogenic Cell Death in Osteosarcoma |
Type |
A1 Journal article |
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Year |
2023 |
Publication |
Advanced functional materials |
Abbreviated Journal |
Adv Funct Materials |
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Volume |
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Issue |
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Pages |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Center for Oncological Research (CORE) |
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Abstract |
Cold atmospheric plasma (CAP) is a source of cell‐damaging oxidant molecules that may be used as low‐cost cancer treatment with minimal side effects. Liquids treated with cold plasma and enriched with oxidants are a modality for non‐invasive treatment of internal tumors with cold plasma via injection. However, liquids are easily diluted with body fluids which impedes high and localized delivery of oxidants to the target. As an alternative, plasma‐treated hydrogels (PTH) emerge as vehicles for the precise delivery of oxidants. This study reports an optimal protocol for the preparation of injectable alginate PTH that ensures the preservation of plasma‐generated oxidants. The generation, storage, and release of oxidants from the PTH are assessed. The efficacy of the alginate PTH in cancer treatment is demonstrated in the context of cancer cell cytotoxicity and immunogenicity–release of danger signals and phagocytosis by immature dendritic cells, up to now unexplored for PTH. These are shown in osteosarcoma, a hard‐to‐treat cancer. The study aims to consolidate PTH as a novel cold plasma treatment modality for non‐invasive or postoperative tumor treatment. The results offer a rationale for further exploration of alginate‐based PTHs as a versatile platform in biomedical engineering. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
001129424500001 |
Publication Date |
2023-12-21 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
1616-301X |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
19 |
Times cited |
|
Open Access |
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Notes |
Fonds Wetenschappelijk Onderzoek, 1S67621N ; European Cooperation in Science and Technology, COST Action CA20114 ; Agència de Gestió d'Ajuts Universitaris i de Recerca, SGR2022‐1368 ; Agencia Estatal de Investigación, PID2019‐ 103892RB‐I00/AEI/10.13039/501100011033 ; Instituto de Salud Carlos III, IHRC22/00003 ; |
Approved |
Most recent IF: 19; 2023 IF: 12.124 |
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Call Number |
PLASMANT @ plasmant @c:irua:202030 |
Serial |
8979 |
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Author |
Tran Phong Le, P.; Hofhuis, K.; Rana, A.; Huijben, M.; Hilgenkamp, H.; Rijnders, G.A.J.H.M.; ten Elshof, J.E.; Koster, G.; Gauquelin, N.; Lumbeeck, G.; Schuessler-Langeheine, C.; Popescu, H.; Fortuna, F.; Smit, S.; Verbeek, X.H.; Araizi-Kanoutas, G.; Mishra, S.; Vaskivskyi, I.; Duerr, H.A.; Golden, M.S. |
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Title |
Tailoring vanadium dioxide film orientation using nanosheets : a combined microscopy, diffraction, transport, and soft X-ray in transmission study |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Advanced Functional Materials |
Abbreviated Journal |
Adv Funct Mater |
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| |
Volume |
30 |
Issue |
1 |
Pages |
1900028 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
Vanadium dioxide (VO2) is a much-discussed material for oxide electronics and neuromorphic computing applications. Here, heteroepitaxy of VO2 is realized on top of oxide nanosheets that cover either the amorphous silicon dioxide surfaces of Si substrates or X-ray transparent silicon nitride membranes. The out-of-plane orientation of the VO2 thin films is controlled at will between (011)(M1)/(110)(R) and (-402)(M1)/(002)(R) by coating the bulk substrates with Ti0.87O2 and NbWO6 nanosheets, respectively, prior to VO2 growth. Temperature-dependent X-ray diffraction and automated crystal orientation mapping in microprobe transmission electron microscope mode (ACOM-TEM) characterize the high phase purity, the crystallographic and orientational properties of the VO2 films. Transport measurements and soft X-ray absorption in transmission are used to probe the VO2 metal-insulator transition, showing results of a quality equal to those from epitaxial films on bulk single-crystal substrates. Successful local manipulation of two different VO2 orientations on a single substrate is demonstrated using VO2 grown on lithographically patterned lines of Ti0.87O2 and NbWO6 nanosheets investigated by electron backscatter diffraction. Finally, the excellent suitability of these nanosheet-templated VO2 films for advanced lensless imaging of the metal-insulator transition using coherent soft X-rays is discussed. |
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Corporate Author |
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Thesis |
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Place of Publication |
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Language |
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Wos |
000505545800010 |
Publication Date |
2019-10-31 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
1616-301x |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
19 |
Times cited |
1 |
Open Access |
OpenAccess |
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Notes |
P.T.P.L. and K.H. contributed equally to this work. The authors thank Mark A. Smithers for performing high-resolution scanning electron microscopy and electron backscattering diffraction. The authors also thank Dr. Nicolas Jaouen for his contribution to the soft X-ray imaging experiments. This work is part of the DESCO research program of the Foundation for Fundamental Research on Matter (FOM), which is part of the Netherlands Organisation for Scientific Research (NWO). P.T.P.L. acknowledges the NWO/CW ECHO grant ECHO.15.CM2.043. N.G. acknowledges funding from the Geconcentreerde Onderzoekacties (GOA) project “Solarpaint” of the University of Antwerp and the FLAG-ERA JTC 2017 project GRAPH-EYE. G.L. acknowledges financial support from the Flemish Research Fund (FWO) under project G.0365.15N. I.V. acknowledges support by the U.S. Department of Energy, Office of Science under Award Number 0000231415. |
Approved |
Most recent IF: 19; 2020 IF: 12.124 |
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Call Number |
UA @ admin @ c:irua:165705 |
Serial |
6325 |
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| Permanent link to this record |
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Author |
Ji, Z.; Wang, H.; Canossa, S.; Wuttke, S.; Yaghi, O.M. |
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Title |
Pore Chemistry of Metal–Organic Frameworks |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Advanced Functional Materials |
Abbreviated Journal |
Adv Funct Mater |
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Volume |
30 |
Issue |
41 |
Pages |
2000238 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
The pores in metal–organic frameworks (MOFs) can be functionalized by placing chemical entities along the backbone and within the backbone. This chemistry is enabled by the architectural, thermal, and chemical robustness of the frameworks and the ability to characterize them by many diffraction and spectroscopic techniques. The pore chemistry of MOFs is articulated in terms of site isolation, coupling, and cooperation and relate that to their functions in guest recognition, catalysis, ion and electron transport, energy transfer, pore‐dynamic modulation, and interface construction. It is envisioned that the ultimate control of pore chemistry requires arranging functionalities into defined sequences and developing techniques for reading and writing such sequences within the pores. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000532830900001 |
Publication Date |
2020-05-16 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
1616-301X |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
19 |
Times cited |
|
Open Access |
OpenAccess |
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Notes |
(Not present) |
Approved |
Most recent IF: 19; 2020 IF: 12.124 |
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Call Number |
EMAT @ emat @c:irua:169485 |
Serial |
6422 |
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Author |
Nicolas-Boluda, A.; Yang, Z.; Dobryden, I.; Carn, F.; Winckelmans, N.; Pechoux, C.; Bonville, P.; Bals, S.; Claesson, P.M.; Gazeau, F.; Pileni, M.P. |
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Title |
Intracellular fate of hydrophobic nanocrystal self-assemblies in tumor cells |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Advanced Functional Materials |
Abbreviated Journal |
Adv Funct Mater |
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Volume |
30 |
Issue |
40 |
Pages |
2004274-15 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
Control of interactions between nanomaterials and cells remains a biomedical challenge. A strategy is proposed to modulate the intralysosomal distribution of nanoparticles through the design of 3D suprastructures built by hydrophilic nanocrystals (NCs) coated with alkyl chains. The intracellular fate of two water-dispersible architectures of self-assembled hydrophobic magnetic NCs: hollow deformable shells (colloidosomes) or solid fcc particles (supraballs) is compared. These two self-assemblies display increased cellular uptake by tumor cells compared to dispersions of the water-soluble NC building blocks. Moreover, the self-assembly structures increase the NCs density in lysosomes and close to the lysosome membrane. Importantly, the structural organization of NCs in colloidosomes and supraballs are maintained in lysosomes up to 8 days after internalization, whereas initially dispersed hydrophilic NCs are randomly aggregated. Supraballs and colloidosomes are differently sensed by cells due to their different architectures and mechanical properties. Flexible and soft colloidosomes deform and spread along the biological membranes. In contrast, the more rigid supraballs remain spherical. By subjecting the internalized suprastructures to a magnetic field, they both align and form long chains. Overall, it is highlighted that the mechanical and topological properties of the self-assemblies direct their intracellular fate allowing the control intralysosomal density, ordering, and localization of NCs. |
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Place of Publication |
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Editor |
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Language |
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Wos |
000559913300001 |
Publication Date |
2020-08-27 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1616-301x |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
19 |
Times cited |
11 |
Open Access |
Not_Open_Access |
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Notes |
; F.G. and M.P.P. contributed equally to this work. Dr. J. Teixeira from Laboratoire Leon Brillouin CEA Saclay is thanked for fruitful discussions on SAXS measurement. Dr. J.M. Guinier is thanked for cryoTEM experiments. A.N.-B. received a Ph.D. fellowship from the Institute thematique multi-organismes (ITMO) Cancer and the doctoral school Frontieres du Vivant (FdV)-Programme Bettencourt and the Fondation ARC pour la recherche sur le cancer. ; |
Approved |
Most recent IF: 19; 2020 IF: 12.124 |
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Call Number |
UA @ admin @ c:irua:171145 |
Serial |
6551 |
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| Permanent link to this record |
