| Records |
| Author |
Neubert, S.; Mitoraj, D.; Shevlin, S.A.; Pulisova, P.; Heimann, M.; Du, Y.; Goh, G.K.L.; Pacia, M.; Kruczała, K.; Turner, S.; Macyk, W.; Guo, Z.X.; Hocking, R.K.; Beranek, R.; |
| Title |
Highly efficient rutile TiO2 photocatalysts with single Cu(II) and Fe(III) surface catalytic sites |
Type |
A1 Journal article |
| Year |
2016 |
Publication |
Journal of materials chemistry A : materials for energy and sustainability |
Abbreviated Journal |
J Mater Chem A |
| Volume |
4 |
Issue |
4 |
Pages |
3127-3138 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
| Abstract |
Highly active photocatalysts were obtained by impregnation of nanocrystalline rutile TiO2 powders with small amounts of Cu(II) and Fe(III) ions, resulting in the enhancement of initial rates of photocatalytic degradation of 4-chlorophenol in water by factors of 7 and 4, compared to pristine rutile, respectively. Detailed structural analysis by EPR and X-ray absorption spectroscopy (EXAFS) revealed that Cu(II) and Fe(III) are present as single species on the rutile surface. The mechanism of the photoactivity enhancement was elucidated by a combination of DFT calculations and detailed experimental mechanistic studies including photoluminescence measurements, photocatalytic experiments using scavengers, OH radical detection, and photopotential transient measurements. The results demonstrate that the single Cu(II) and Fe(III) ions act as effective cocatalytic sites, enhancing the charge separation, catalyzing “dark” redox reactions at the interface, thus improving the normally very low quantum yields of UV light-activated TiO2 photocatalysts. The exact mechanism of the photoactivity enhancement differs depending on the nature of the cocatalyst. Cu(II)-decorated samples exhibit fast transfer of photogenerated electrons to Cu(II/I) sites, followed by enhanced catalysis of dioxygen reduction, resulting in improved charge separation and higher photocatalytic degradation rates. At Fe(III)-modified rutile the rate of dioxygen reduction is not improved and the photocatalytic enhancement is attributed to higher production of highly oxidizing hydroxyl radicals produced by alternative oxygen reduction pathways opened by the presence of catalytic Fe(III/II) sites. Importantly, it was demonstrated that excessive heat treatment (at 450 degrees C) of photocatalysts leads to loss of activity due to migration of Cu(II) and Fe(III) ions from TiO2 surface to the bulk, accompanied by formation of oxygen vacancies. The demonstrated variety of mechanisms of photoactivity enhancement at single site catalyst-modified photocatalysts holds promise for developing further tailored photocatalysts for various applications. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication  |
Cambridge |
Editor |
|
| Language |
|
Wos |
000371077300040 |
Publication Date |
2015-12-30 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2050-7488; 2050-7496 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
8.867 |
Times cited |
44 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 8.867 |
| Call Number |
UA @ lucian @ c:irua:132322 |
Serial |
4191 |
| Permanent link to this record |
| |
|
| |
| Author |
Kang, J.; Sahin, H.; Peeters, F.M. |
| Title |
Mechanical properties of monolayer sulphides : a comparative study between MoS2, HfS2 and TiS3 |
Type |
A1 Journal article |
| Year |
2015 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
| Volume |
17 |
Issue |
17 |
Pages |
27742-27749 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
The in-plane stiffness (C), Poisson's ratio (nu), Young's modulus and ultimate strength (sigma) along two different crystallographic orientations are calculated for the single layer crystals: MoS2, HfS2 and TiS3 in 1H, 1T and monoclinic phases. We find that MoS2 and HfS2 have isotropic in-plane stiffnesses of 124.24 N m(-1) and 79.86 N m(-1), respectively. While for TiS3 the in-plane stiffness is highly anisotropic due to its monoclinic structure, with C-x = 83.33 N m(-1) and C-y = 133.56 N m(-1) (x and y are parallel to its longer and shorter in-plane lattice vectors.). HfS2 which is in the 1T phase has the smallest anisotropy in its ultimate strength, whereas TiS3 in the monoclinic phase has the largest. Along the armchair direction MoS2 has the largest sigma of 23.48 GPa, whereas along y TiS3 has the largest sigma of 18.32 GPa. We have further analyzed the band gap response of these materials under uniaxial tensile strain, and find that they exhibit different behavior. Along both armchair and zigzag directions, the band gap of MoS2 (HfS2) decreases (increases) as strain increases, and the response is almost isotropic. For TiS3, the band gap decreases when strain is along x, while if strain is along y, the band gap increases first and then decreases beyond a threshold strain value. The different characteristics observed in these sulphides with different structures shed light on the relationship between the structure and properties, which is useful for applications in nanotechnology. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication |
Cambridge |
Editor |
|
| Language |
|
Wos |
000363193800055 |
Publication Date |
2015-09-25 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1463-9076 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.123 |
Times cited |
83 |
Open Access |
|
| Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Super-computer Center (VSC), which is funded by the Hercules foundation. H.S. is supported by a FWO Pegasus-Long Marie Curie Fellowship, and J.K. by a FWO Pegasus-Short Marie Curie Fellowship. ; |
Approved |
Most recent IF: 4.123; 2015 IF: 4.493 |
| Call Number |
UA @ lucian @ c:irua:129478 |
Serial |
4204 |
| Permanent link to this record |
| |
|
| |
| Author |
Yagmurcukardes, M.; Horzum, S.; Torun, E.; Peeters, F.M.; Senger, R.T. |
| Title |
Nitrogenated, phosphorated and arsenicated monolayer holey graphenes |
Type |
A1 Journal article |
| Year |
2016 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
| Volume |
18 |
Issue |
18 |
Pages |
3144-3150 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Motivated by a recent experiment that reported the synthesis of a new 2D material nitrogenated holey graphene (C2N) [Mahmood et al., Nat. Commun., 2015, 6, 6486], the electronic, magnetic, and mechanical properties of nitrogenated (C2N), phosphorated (C2P) and arsenicated (C2As) monolayer holey graphene structures are investigated using first-principles calculations. Our total energy calculations indicate that, similar to the C2N monolayer, the formation of the other two holey structures are also energetically feasible. Calculated cohesive energies for each monolayer show a decreasing trend going from the C2N to C2As structure. Remarkably, all the holey monolayers considered are direct band gap semiconductors. Regarding the mechanical properties (in-plane stiffness and Poisson ratio), we find that C2N has the highest in-plane stiffness and the largest Poisson ratio among the three monolayers. In addition, our calculations reveal that for the C2N, C2P and C2As monolayers, creation of N and P defects changes the semiconducting behavior to a metallic ground state while the inclusion of double H impurities in all holey structures results in magnetic ground states. As an alternative to the experimentally synthesized C2N, C2P and C2As are mechanically stable and flexible semiconductors which are important for potential applications in optoelectronics. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
Cambridge |
Editor |
|
| Language |
|
Wos |
000369506000095 |
Publication Date |
2015-12-22 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1463-9076 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.123 |
Times cited |
36 |
Open Access |
|
| Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). ; |
Approved |
Most recent IF: 4.123 |
| Call Number |
UA @ lucian @ c:irua:132313 |
Serial |
4214 |
| Permanent link to this record |
| |
|
| |
| Author |
Aierken, Y.; Çakir, D.; Peeters, F.M. |
| Title |
Strain enhancement of acoustic phonon limited mobility in monolayer TiS3 |
Type |
A1 Journal article |
| Year |
2016 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
| Volume |
18 |
Issue |
18 |
Pages |
14434-14441 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Strain engineering is an effective way to tune the intrinsic properties of a material. Here, we show by using first-principles calculations that both uniaxial and biaxial tensile strain applied to monolayer TiS3 are able to significantly modify its intrinsic mobility. From the elastic modulus and the phonon dispersion relation we determine the tensile strain range where structure dynamical stability of the monolayer is guaranteed. Within this region, we find more than one order of enhancement of the acoustic phonon limited mobility at 300 K (100 K), i.e. from 1.71 x 10(4) (5.13 x 10(4)) cm(2) V-1 s(-1) to 5.53 x 10(6) (1.66 x 10(6)) cm(2) V-1 s(-1). The degree of anisotropy in both mobility and effective mass can be tuned by using tensile strain. Furthermore, we can either increase or decrease the band gap of TiS3 monolayer by applying strain along different crystal directions. This property allows us to use TiS3 not only in electronic but also in optical applications. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication |
Cambridge |
Editor |
|
| Language |
|
Wos |
000378102700036 |
Publication Date |
2016-05-05 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1463-9076 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.123 |
Times cited |
24 |
Open Access |
|
| Notes |
; This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO-V1). Computational resources were provided by HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation and the Flemish Government-department EWI. ; |
Approved |
Most recent IF: 4.123 |
| Call Number |
UA @ lucian @ c:irua:134628 |
Serial |
4250 |
| Permanent link to this record |
| |
|
| |
| Author |
Lander, L.; Rousse, G.; Abakumov, A.M.; Sougrati, M.; Van Tendeloo, G.; Tarascon, J.-M. |
| Title |
Structural, electrochemical and magnetic properties of a novel KFeSO4F polymorph |
Type |
A1 Journal article |
| Year |
2015 |
Publication |
Journal of materials chemistry A : materials for energy and sustainability |
Abbreviated Journal |
J Mater Chem A |
| Volume |
3 |
Issue |
3 |
Pages |
19754-19764 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
| Abstract |
In the quest for sustainable and low-cost positive electrode materials for Li-ion batteries, we discovered, as reported herein, a new low temperature polymorph of KFeSO4F. Contrary to the high temperature phase crystallizing in a KTiOPO4-like structure, this new phase adopts a complex layer-like structure built on FeO4F2 octahedra and SO4 tetrahedra, with potassium cations located in between the layers, as solved using neutron and synchrotron diffraction experiments coupled with electron diffraction. The detailed analysis of the structure reveals an alternation of edge-and corner-shared FeO4F2 octahedra leading to a large monoclinic cell of 1771.774(7) angstrom(3). The potassium atoms are mobile within the structure as deduced by ionic conductivity measurements and confirmed by the bond valence energy landscape approach thus enabling a partial electrochemical removal of K+ and uptake of Li+ at an average potential of 3.7 V vs. Li+/Li-0. Finally, neutron diffraction experiments coupled with SQUID measurements reveal a long range antiferromagnetic ordering of the Fe2+ magnetic moments below 22 K with a possible magnetoelectric behavior. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication |
Cambridge |
Editor |
|
| Language |
|
Wos |
000362041300018 |
Publication Date |
2015-08-17 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2050-7488; 2050-7496 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
8.867 |
Times cited |
11 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 8.867; 2015 IF: 7.443 |
| Call Number |
UA @ lucian @ c:irua:132566 |
Serial |
4253 |
| Permanent link to this record |
| |
|
| |
| Author |
Naik, P.V.; Wee, L.H.; Meledina, M.; Turner, S.; Li, Y.; Van Tendeloo, G.; Martens, J.A.; Vankelecom, I.F.J. |
| Title |
PDMS membranes containing ZIF-coated mesoporous silica spheres for efficient ethanol recovery via pervaporation |
Type |
A1 Journal article |
| Year |
2016 |
Publication |
Journal of materials chemistry A : materials for energy and sustainability |
Abbreviated Journal |
J Mater Chem A |
| Volume |
4 |
Issue |
4 |
Pages |
12790-12798 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
| Abstract |
The design of functional micro- and mesostructured composite materials is significantly important for separation processes. Mesoporous silica is an attractive material for fast diffusion, while microporous zeolitic imidazolate frameworks (ZIFs) are beneficial for selective adsorption and diffusion. In this work, ZIF-71 and ZIF-8 nanocrystals were grown on the surface of mesoporous silica spheres (MSS) via the seeding and regrowth approach in order to obtain monodispersed MSS-ZIF-71 and MSS-ZIF-8 spheres with a particle size of 2-3 mm. These MSS-ZIF spheres were uniformly dispersed into a polydimethylsiloxane (PDMS) matrix to prepare mixed matrix membranes (MMMs). These MMMs were evaluated for the separation of ethanol from water via pervaporation. The pervaporation results reveal that the MSS-ZIF filled MMMs substantially improve the ethanol recovery in both aspects viz. flux and separation factor. These MMMs outperforms the unfilled PDMS membranes and the conventional carbon and zeolite filled MMMs. As expected, the mesoporous silica core allows very fast flow of the permeating compound, while the hydrophobic ZIF coating enhances the ethanol selectivity through its specific pore structure, hydrophobicity and surface chemistry. It can be seen that ZIF-8 mainly has a positive impact on the selectivity, while ZIF-71 enhances fluxes more significantly. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
Cambridge |
Editor |
|
| Language |
|
Wos |
000382015100012 |
Publication Date |
2016-07-12 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2050-7488; 2050-7496 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
8.867 |
Times cited |
26 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 8.867 |
| Call Number |
UA @ lucian @ c:irua:137188 |
Serial |
4395 |
| Permanent link to this record |
| |
|
| |
| Author |
Mees, M.J.; Pourtois, G.; Rosciano, F.; Put, B.; Vereecken, P.M.; Stesmans, A. |
| Title |
First-principles material modeling of solid-state electrolytes with the spinel structure |
Type |
A1 Journal article |
| Year |
2014 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
| Volume |
|
Issue |
|
Pages |
|
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
Ionic diffusion through the novel (AlxMg1-2xLix)Al2O4 spinel electrolyte is investigated using first-principles calculations, combined with the Kinetic Monte Carlo algorithm. We observe that the ionic diffusion increases with the lithium content x. Furthermore, the structural parameters, formation enthalpies and electronic structures of (AlxMg1-2xLix)Al2O4 are calculated for various stoichiometries. The overall results indicate the (AlxMg1-2xLix)Al2O4 stoichiometries x = 0.2...0.3 as most promising. The (AlxMg1-2xLix)Al2O4 electrolyte is a potential candidate for the all-spinel solid-state battery stack, with the material epitaxially grown between well-known spinel electrodes, such as LiyMn2O4 and Li4+3yTi5O12 (y = 0...1). Due to their identical crystal structure, a good electrolyte-electrode interface is expected. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
Cambridge |
Editor |
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| Language |
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Wos |
000332395700048 |
Publication Date |
2014-02-07 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1463-9076; 1463-9084 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.123 |
Times cited |
8 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 4.123; 2014 IF: 4.493 |
| Call Number |
UA @ lucian @ c:irua:128893 |
Serial |
4520 |
| Permanent link to this record |
| |
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| |
| Author |
Berdiyorov, G.R.; Neek-Amal, M.; Hussein, I.A.; Madjet, M.E.; Peeters, F.M. |
| Title |
Large CO2 uptake on a monolayer of CaO |
Type |
A1 Journal article |
| Year |
2017 |
Publication |
Journal of materials chemistry A : materials for energy and sustainability |
Abbreviated Journal |
J Mater Chem A |
| Volume |
5 |
Issue |
5 |
Pages |
2110-2114 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
| Abstract |
Density functional theory calculations are used to study gas adsorption properties of a recently synthesized CaO monolayer, which is found to be thermodynamically stable in its buckled form. Due to its topology and strong interaction with the CO2 molecules, this material possesses a remarkably high CO2 uptake capacity (similar to 0.4 g CO2 per g adsorbent). The CaO + CO2 system shows excellent thermal stability (up to 1000 K). Moreover, the material is highly selective towards CO2 against other major greenhouse gases such as CH4 and N2O. These advantages make this material a very promising candidate for CO2 capture and storage applications. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
Cambridge |
Editor |
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| Language |
|
Wos |
000395074300035 |
Publication Date |
2016-12-19 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2050-7488; 2050-7496 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
8.867 |
Times cited |
2 |
Open Access |
|
| Notes |
; ; |
Approved |
Most recent IF: 8.867 |
| Call Number |
UA @ lucian @ c:irua:142034 |
Serial |
4556 |
| Permanent link to this record |
| |
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| |
| Author |
Çakir, D.; Sevik, C.; Gulseren, O.; Peeters, F.M. |
| Title |
Mo2C as a high capacity anode material: a first-principles study |
Type |
A1 Journal article |
| Year |
2016 |
Publication |
Journal of materials chemistry A : materials for energy and sustainability |
Abbreviated Journal |
J Mater Chem A |
| Volume |
4 |
Issue |
16 |
Pages |
6029-6035 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
| Abstract |
The adsorption and diffusion of Li, Na, K and Ca atoms on a Mo2C monolayer are systematically investigated by using first principles methods. We found that the considered metal atoms are strongly bound to the Mo2C monolayer. However, the adsorption energies of these alkali and earth alkali elements decrease as the coverage increases due to the enhanced repulsion between the metal ions. We predict a significant charge transfer from the ad-atoms to the Mo2C monolayer, which indicates clearly the cationic state of the metal atoms. The metallic character of both pristine and doped Mo2C ensures a good electronic conduction that is essential for an optimal anode material. Low migration energy barriers are predicted as small as 43 meV for Li, 19 meV for Na and 15 meV for K, which result in the very fast diffusion of these atoms on Mo2C. For Mo2C, we found a storage capacity larger than 400 mA h g(-1) by the inclusion of multilayer adsorption. Mo2C expands slightly upon deposition of Li and Na even at high concentrations, which ensures the good cyclic stability of the atomic layer. The calculated average voltage of 0.68 V for Li and 0.30 V for Na ions makes Mo2C attractive for low charging voltage applications. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
Cambridge |
Editor |
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| Language |
|
Wos |
000374790700033 |
Publication Date |
2016-03-18 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2050-7488; 2050-7496 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
8.867 |
Times cited |
202 |
Open Access |
|
| Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. C. S. acknowledges the support from Turkish Academy of Sciences (TUBA-GEBIP). C. S acknowledges the support from Anadolu University (Grant No. 1407F335). We acknowledge the support from TUBITAK, The Scientific and Technological Research Council of Turkey (Grant No. 115F024). ; |
Approved |
Most recent IF: 8.867 |
| Call Number |
UA @ lucian @ c:irua:144763 |
Serial |
4669 |
| Permanent link to this record |
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| |
| Author |
Albrecht, W.; Goris, B.; Bals, S.; Hutter, E.M.; Vanmaekelbergh, D.; van Huis, M.A.; van Blaaderen, A. |
| Title |
Morphological and chemical transformations of single silica-coated CdSe/CdS nanorods upon fs-laser excitation |
Type |
A1 Journal article |
| Year |
2017 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
| Volume |
9 |
Issue |
9 |
Pages |
4810-4818 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
| Abstract |
Radiation-induced modifications of nanostructures are of fundamental interest and constitute a viable out-of-equilibrium approach to the development of novel nanomaterials. Herein, we investigated the structural transformation of silica-coated CdSe/CdS nanorods (NRs) under femtosecond (fs) illumination. By comparing the same nanorods before and after illumination with different fluences we found that the silica-shell did not only enhance the stability of the NRs but that the confinement of the NRs also led to novel morphological and chemical transformations. Whereas uncoated CdSe/CdS nanorods were found to sublimate under such excitations the silica-coated nanorods broke into fragments which deformed towards a more spherical shape. Furthermore, CdS decomposed which led to the formation of metallic Cd, confirmed by high-resolution electron microscopy and energy dispersive X-ray spectrometry (EDX), whereby an epitaxial interface with the remaining CdS lattice was formed. Under electron beam exposure similar transformations were found to take place which we followed in situ. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
Cambridge |
Editor |
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| Language |
|
Wos |
000398954800022 |
Publication Date |
2017-03-23 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2040-3364 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
7.367 |
Times cited |
4 |
Open Access |
OpenAccess |
| Notes |
; The authors acknowledge financial support from the European Research Council under the European Unions Seventh Framework Programme (FP-2007-2013)/ERC Advanced Grant Agreement 291667 HierarSACol. The authors furthermore acknowledge financial support from the European Research Council (ERC Starting Grant 335078-COLOURATOMS and ERC Consolidator Grant 683076 NANO-INSITU). The authors also appreciate financial support from the European Union under the Seventh Framework Program (Integrated Infrastructure Initiative No. 262348 European Soft Matter Infrastructure, ESMI). This work was supported by the Flemish Fund for Scientific Research (FWO Vlaanderen) through a postdoctoral research grant to B. G. The authors furthermore thank Dave J. van den Heuvel and Hans C. Gerritsen for use of the Thorlabs powermeter. We furthermore thank Ernest van der Wee for the simulation of the confocal point spread functions. ; ecas_sara |
Approved |
Most recent IF: 7.367 |
| Call Number |
UA @ lucian @ c:irua:142384UA @ admin @ c:irua:142384 |
Serial |
4670 |
| Permanent link to this record |
| |
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| |
| Author |
Ben Dkhil, S.; Pfannmöller, M.; Ata, I.; Duche, D.; Gaceur, M.; Koganezawa, T.; Yoshimoto, N.; Simon, J.-J.; Escoubas, L.; Videlot-Ackermann, C.; Margeat, O.; Bals, S.; Bauerle, P.; Ackermann, J. |
| Title |
Time evolution studies of dithieno[3,2-b:2 ',3 '-d] pyrrole-based A-D-A oligothiophene bulk heterojunctions during solvent vapor annealing towards optimization of photocurrent generation |
Type |
A1 Journal article |
| Year |
2017 |
Publication |
Journal of materials chemistry A : materials for energy and sustainability |
Abbreviated Journal |
J Mater Chem A |
| Volume |
5 |
Issue |
5 |
Pages |
1005-1013 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
| Abstract |
Solvent vapor annealing (SVA) is one of the main techniques to improve the morphology of bulk heterojunction solar cells using oligomeric donors. In this report, we study time evolution of nanoscale morphological changes in bulk heterojunctions based on a well-studied dithienopyrrole-based A-D-A oligothiophene (dithieno[3,2-b: 2',3'-d] pyrrole named here 1) blended with [6,6]-phenyl-C-71-butyric acid methyl ester (PC71BM) to increase photocurrent density by combining scanning transmission electron microscopy and low-energy-loss spectroscopy. Our results show that SVA transforms the morphology of 1 : PC71BM blends by a three-stage mechanism: highly intermixed phases evolve into nanostructured bilayers that correspond to an optimal blend morphology. Additional SVA leads to completely phaseseparated micrometer-sized domains. Optical spacers were used to increase light absorption inside optimized 1 : PC71BM blends leading to solar cells of 7.74% efficiency but a moderate photocurrent density of 12.3 mA cm (-2). Quantum efficiency analyses reveal that photocurrent density is mainly limited by losses inside the donor phase. Indeed, optimized 1 : PC71BM blends consist of large donor-enriched domains not optimal for exciton to photocurrent conversion. Shorter SVA times lead to smaller domains; however they are embedded in large mixed phases suggesting that introduction of stronger molecular packing may help us to better balance phase separation and domain size enabling more efficient bulk heterojunction solar cells. |
| Address |
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| Corporate Author |
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Thesis |
|
| Publisher |
|
Place of Publication |
Cambridge |
Editor |
|
| Language |
|
Wos |
000394430800018 |
Publication Date |
2016-11-30 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2050-7488; 2050-7496 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
8.867 |
Times cited |
19 |
Open Access |
Not_Open_Access |
| Notes |
; We acknowledge financial support by the French Fond Unique Interministeriel (FUI) under the project “SFUMATO” (Grant number: F1110019V/201308815) as well as by the European Commission under the Project “SUNFLOWER” (FP7-ICT-2011-7, Grant number: 287594). The synchrotron radiation experiments were performed at BL19B2 in SPring-8 with the approval of Japan Synchrotron Radiation Research Institute (JASRI) (Proposal No. 2016A1568). We further acknowledge financial support via ERC Starting Grant Colouratoms (335078). ; |
Approved |
Most recent IF: 8.867 |
| Call Number |
UA @ lucian @ c:irua:142602UA @ admin @ c:irua:142602 |
Serial |
4695 |
| Permanent link to this record |
| |
|
| |
| Author |
Sanchez-Barriga, J.; Ogorodnikov, I.I.; Kuznetsov, M.V.; Volykhov, A.A.; Matsui, F.; Callaert, C.; Hadermann, J.; Verbitskiy, N.I.; Koch, R.J.; Varykhalov, A.; Rader, O.; Yashina, L.V. |
| Title |
Observation of hidden atomic order at the interface between Fe and topological insulator Bi2Te3 |
Type |
A1 Journal article |
| Year |
2017 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
| Volume |
19 |
Issue |
45 |
Pages |
30520-30532 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
<script type='text/javascript'>document.write(unpmarked('To realize spintronic devices based on topological insulators (TIs), well-defined interfaces between magnetic metals and TIs are required. Here, we characterize atomically precisely the interface between the 3d transition metal Fe and the TI Bi2Te3 at different stages of its formation. Using photoelectron diffraction and holography, we show that after deposition of up to 3 monolayers Fe on Bi2Te3 at room temperature, the Fe atoms are ordered at the interface despite the surface disorder revealed by our scanning-tunneling microscopy images. We find that Fe occupies two different sites: a hollow adatom deeply relaxed into the Bi2Te3 quintuple layers and an interstitial atom between the third (Te) and fourth (Bi) atomic layers. For both sites, our core-level photoemission spectra and density-functional theory calculations demonstrate simultaneous chemical bonding of Fe to both Te and Bi atoms. We further show that upon deposition of Fe up to a thickness of 20 nm, the Fe atoms penetrate deeper into the bulk forming a 2-5 nm interface layer containing FeTe. In addition, excessive Bi is pushed down into the bulk of Bi2Te3 leading to the formation of septuple layers of Bi3Te4 within a distance of similar to 25 nm from the interface. Controlling the magnetic properties of the complex interface structures revealed by our work will be of critical importance when optimizing the efficiency of spin injection in TI-based devices.')); |
| Address |
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| Corporate Author |
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Thesis |
|
| Publisher |
|
Place of Publication |
Cambridge |
Editor |
|
| Language |
|
Wos |
000416054400023 |
Publication Date |
2017-10-24 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1463-9076; 1463-9084 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.123 |
Times cited |
4 |
Open Access |
OpenAccess |
| Notes |
; The authors acknowledge financial support within the bilateral program “Russian-German Laboratory at BESSY II” and thank Helmholtz Zentrum Berlin for granting access to the beamlines RGBL, UE112-PGM2a and U49-PGM1. The Supercomputing Center of Lomonosov Moscow State University is gratefully acknowledged for granting access to the “Lomonosov” supercomputer. The work was partially supported by DFG priority program SPP 1666, Impuls- und Vernetzungsfonds der Helmholtz-Gemeinschaft (Grant No. HRJRG-408) and Russian Foundation for Basic Research (Grants No. 13-02-91327 and No. 16-29-06410). C. C. acknowledges support from the University of Antwerp through the BOF grant 31445. The authors thank Dr Vera Neudachina, Daria Tsukanova, Dr Elmar Kataev and Dr Maria Batuk for their support during the XPS and TEM experiments. ; |
Approved |
Most recent IF: 4.123 |
| Call Number |
UA @ lucian @ c:irua:147659 |
Serial |
4888 |
| Permanent link to this record |
| |
|
| |
| Author |
Pramanik, G.; Humpolickova, J.; Valenta, J.; Kundu, P.; Bals, S.; Bour, P.; Dracinsky, M.; Cigler, P. |
| Title |
Gold nanoclusters with bright near-infrared photoluminescence |
Type |
A1 Journal article |
| Year |
2018 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
| Volume |
10 |
Issue |
10 |
Pages |
3792-3798 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
| Abstract |
The increase in nonradiative pathways with decreasing emission energy reduces the luminescence quantum yield (QY) of near-infrared photoluminescent (NIR PL) metal nanoclusters. Efficient surface ligand chemistry can significantly improve the luminescence QY of NIR PL metal nanoclusters. In contrast to the widely reported but modestly effective thiolate ligand-to-metal core charge transfer, we show that metal-to-ligand charge transfer (MLCT) can be used to greatly enhance the luminescence QY of NIR PL gold nanoclusters (AuNCs). We synthesized water-soluble and colloidally stable NIR PL AuNCs with unprecedentedly high QY (similar to 25%) upon introduction of triphenylphosphonium moieties into the surface capping layer. By using a combination of spectroscopic and theoretical methods, we provide evidence for gold core-to-ligand charge transfer occurring in AuNCs. We envision that this work can stimulate the development of these unusually bright AuNCs for promising optoelectronic, bioimaging, and other applications. |
| Address |
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| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Cambridge |
Editor |
|
| Language |
|
Wos |
000426148500026 |
Publication Date |
2018-01-08 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2040-3364 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
7.367 |
Times cited |
97 |
Open Access |
OpenAccess |
| Notes |
; The authors acknowledge support from the GACR project Nr. 18-12533S. J. V. acknowledges funding from the Ministry of Education, Youth and Sports of the Czech Republic via the V4+Japan project No. 8F15001 (cofinanced by the International Visegrad Fund). P. B. acknowledges GACR project No. 16-05935S and Ministry of Education, Youth and Sports of the Czech Republic project No. LTC17012. ; |
Approved |
Most recent IF: 7.367 |
| Call Number |
UA @ lucian @ c:irua:149901UA @ admin @ c:irua:149901 |
Serial |
4935 |
| Permanent link to this record |
| |
|
| |
| Author |
Lombardo, J.; Jelić, Ž.L.; Baumans, X.D.A.; Scheerder, J.E.; Nacenta, J.P.; Moshchalkov, V.V.; Van de Vondel, J.; Kramer, R.B.G.; Milošević, M.V.; Silhanek, A.V. |
| Title |
In situ tailoring of superconducting junctions via electro-annealing |
Type |
A1 Journal article |
| Year |
2018 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
| Volume |
10 |
Issue |
4 |
Pages |
1987-1996 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
| Abstract |
We demonstrate the in situ engineering of superconducting nanocircuitry by targeted modulation of material properties through high applied current densities. We show that the sequential repetition of such customized electro-annealing in a niobium (Nb) nanoconstriction can broadly tune the superconducting critical temperature T-c and the normal-state resistance R-n in the targeted area. Once a sizable R-n is reached, clear magneto-resistance oscillations are detected along with a Fraunhofer-like field dependence of the critical current, indicating the formation of a weak link but with further adjustable characteristics. Advanced Ginzburg-Landau simulations fully corroborate this picture, employing the detailed parametrization from the electrical characterization and high resolution electron microscope images of the region within the constriction where the material has undergone amorphization by electro-annealing. |
| Address |
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| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Cambridge |
Editor |
|
| Language |
|
Wos |
000423355300049 |
Publication Date |
2017-12-29 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2040-3364 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
7.367 |
Times cited |
23 |
Open Access |
|
| Notes |
; The authors thank the Fonds de la Recherche Scientifique – FNRS, the ARC grant 13/18-08 for Concerted Research Actions, financed by the French Community of Belgium (Wallonia-Brussels Federation), the Research Foundation – Flanders (FWO-Vlaanderen) and the COST action NanoCoHybri (CA16218). The work is also suppported by Methusalem Funding by the Flemish Government. J. Lombardo acknowledges support from F. R. S.-FNRS (FRIA Research Fellowship). The LANEF framework (ANR-10-LABX-51-01) and the Nanoscience Foundation are acknowledged for their support with mutualized infrastructure. The work of A. V. Silhanek is partially supported by PDR T.0106.16 of the F. R. S.-FNRS. The authors thank the ULg Microscopy facility CAREM for part of the SEM investigations. ; |
Approved |
Most recent IF: 7.367 |
| Call Number |
UA @ lucian @ c:irua:149315UA @ admin @ c:irua:149315 |
Serial |
4937 |
| Permanent link to this record |
| |
|
| |
| Author |
Aierken, Y.; Sevik, C.; Gulseren, O.; Peeters, F.M.; Çakir, D. |
| Title |
MXenes/graphene heterostructures for Li battery applications : a first principles study |
Type |
A1 Journal article |
| Year |
2018 |
Publication |
Journal of materials chemistry A : materials for energy and sustainability |
Abbreviated Journal |
J Mater Chem A |
| Volume |
6 |
Issue |
5 |
Pages |
2337-2345 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
| Abstract |
MXenes are the newest class of two-dimensional (2D) materials, and they offer great potential in a wide range of applications including electronic devices, sensors, and thermoelectric and energy storage materials. In this work, we combined the outstanding electrical conductivity, that is essential for battery applications, of graphene with MXene monolayers (M2CX2 where M = Sc, Ti, V and X = OH, O) to explore its potential in Li battery applications. Through first principles calculations, we determined the stable stacking configurations of M2CX2/graphene bilayer heterostructures and their Li atom intercalation by calculating the Li binding energy, diffusion barrier and voltage. We found that: (1) for the ground state stacking, the interlayer binding is strong, yet the interlayer friction is small; (2) Li binds more strongly to the O-terminated monolayer, bilayer and heterostructure MXene systems when compared with the OHterminated MXenes due to the H+ induced repulsion to the Li atoms. The binding energy of Li decreases as the Li concentration increases due to enhanced repulsive interaction between the positively charged Li ions; (3) Ti2CO2/graphene and V2CO2/graphene heterostructures exhibit large Li atom binding energies making them the most promising candidates for battery applications. When fully loaded with Li atoms, the binding energy is -1.43 eV per Li atom and -1.78 eV per Li atom for Ti2CO2/graphene and V2CO2/graphene, respectively. These two heterostructures exhibit a nice compromise between storage capacity and kinetics. For example, the diffusion barrier of Li in Ti2CO2/graphene is around 0.3 eV which is comparable to that of graphite. Additionally, the calculated average voltages are 1.49 V and 1.93 V for Ti2CO2/graphene and V2CO2/graphene structures, respectively; (4) a small change in the in-plane lattice parameters (<1%), interatomic bond lengths and interlayer distances (<0.5 angstrom) proves the stability of the heterostructures against Li intercalation, and the impending phase separation into constituent layers and capacity fading during charge-discharge cycles in real battery applications; (5) as compared to bare M2CX2 bilayers, M2CX2/graphene heterostructures have lower molecular mass, offering high storage capacity; (6) the presence of graphene ensures good electrical conductivity that is essential for battery applications. Given these advantages, Ti2CO2/graphene and V2CO2/graphene heterostructures are predicted to be promising for lithium-ion battery applications. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication |
Cambridge |
Editor |
|
| Language |
|
Wos |
000423981200049 |
Publication Date |
2018-01-02 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2050-7488; 2050-7496 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
8.867 |
Times cited |
131 |
Open Access |
|
| Notes |
; This work was supported by the bilateral project between the Scientific and Technological Research Council of Turkey (TUBITAK) and FWO-Flanders, Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by the TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRGrid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. We acknowledge the support from the TUBITAK (Grant No. 115F024 and 116F080). Part of this work was supported by the BAGEP Award of the Science Academy. ; |
Approved |
Most recent IF: 8.867 |
| Call Number |
UA @ lucian @ c:irua:149265UA @ admin @ c:irua:149265 |
Serial |
4945 |
| Permanent link to this record |
| |
|
| |
| Author |
Rizzo, F.; Augieri, A.; Kursumovic, A.; Bianchetti, M.; Opherden, L.; Sieger, M.; Huehne, R.; Haenisch, J.; Meledin, A.; Van Tendeloo, G.; MacManus-Driscoll, J.L.; Celentano, G. |
| Title |
Pushing the limits of applicability of REBCO coated conductor films through fine chemical tuning and nanoengineering of inclusions |
Type |
A1 Journal article |
| Year |
2018 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
| Volume |
10 |
Issue |
17 |
Pages |
8187-8195 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
| Abstract |
An outstanding current carrying performance (namely critical current density, J(c)) over a broad temperature range of 10-77 K for magnetic fields up to 12 T is reported for films of YBa2Cu3O7-x with Ba2Y(Nb,Ta)O-6 inclusion pinning centres (YBCO-BYNTO) and thicknesses in the range of 220-500 nm. J(c) values of 10 MA cm(-2) were measured at 30 K – 5 T and 10 K – 9 T with a corresponding maximum of the pinning force density at 10 K close to 1 TN m(-3). The system is very flexible regarding properties and microstructure tuning, and the growth window for achieving a particular microstructure is wide, which is very important for industrial processing. Hence, the dependence of J(c) on the magnetic field angle was readily controlled by fine tuning the pinning microstructure. Transmission electron microscopy (TEM) analysis highlighted that higher growth rates induce more splayed and denser BYNTO nanocolumns with a matching field as high as 5.2 T. Correspondingly, a strong peak at the B||c-axis is noticed when the density of vortices is lower than the nanocolumn density. YBCO-BYNTO is a very robust and reproducible composite system for high-current coated conductors over an extended range of magnetic fields and temperatures. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
Cambridge |
Editor |
|
| Language |
|
Wos |
000432261400037 |
Publication Date |
2018-03-26 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2040-3364 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
7.367 |
Times cited |
9 |
Open Access |
OpenAccess |
| Notes |
; This work was partially financially supported by EUROTAPES, a collaborative project funded by the European Commission's Seventh Framework Program (FP7/ 2007-2013) under Grant Agreement No. 280432. This work has been partially carried out within the framework of the EUROfusion Consortium and has received funding from the Euratom research and training programme 2014-2018 under grant agreement no. 633053. The views and opinions expressed herein do not necessarily reflect those of the European Commission. ; |
Approved |
Most recent IF: 7.367 |
| Call Number |
UA @ lucian @ c:irua:151520 |
Serial |
5038 |
| Permanent link to this record |
| |
|
| |
| Author |
Kong, X.; Li, L.; Leenaerts, O.; Wang, W.; Liu, X.-J.; Peeters, F.M. |
| Title |
Quantum anomalous Hall effect in a stable 1T-YN2 monolayer with a large nontrivial bandgap and a high Chern number |
Type |
A1 Journal article |
| Year |
2018 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
| Volume |
10 |
Issue |
17 |
Pages |
8153-8161 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
| Abstract |
The quantum anomalous Hall (QAH) effect is a topologically nontrivial phase, characterized by a non-zero Chern number defined in the bulk and chiral edge states in the boundary. Using first-principles calculations, we demonstrate the presence of the QAH effect in a 1T-YN2 monolayer, which was recently predicted to be a Dirac half metal without spin-orbit coupling (SOC). We show that the inclusion of SOC opens up a large nontrivial bandgap of nearly 0.1 eV in the electronic band structure. This results in the nontrivial bulk topology, which is confirmed by the calculation of Berry curvature, anomalous Hall conductance and the presence of chiral edge states. Remarkably, a QAH phase of high Chern number C = 3 is found, and there are three corresponding gapless chiral edge states emerging inside the bulk gap. Different substrates are also chosen to study the possible experimental realization of the 1T-YN2 monolayer, while retaining its nontrivial topological properties. Our results open a new avenue in searching for QAH insulators with high temperature and high Chern numbers, which can have nontrivial practical applications. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
Cambridge |
Editor |
|
| Language |
|
Wos |
000432261400033 |
Publication Date |
2018-03-28 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2040-3364 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
7.367 |
Times cited |
28 |
Open Access |
|
| Notes |
; This work was supported by the Ministry of Science and Technology of China (MOST) (Grant No. 2016YFA0301604), the National Natural Science Foundation of China (NSFC) (No. 11574008), the Thousand-Young-Talent Program of China, the Fonds voor Wetenschappelijk Onderzoek (FWO-Vl) and the FLAG-ERA project TRANS 2D TMD. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation – Flanders (FWO) and the Flemish Government department EWI, and the National Supercomputing Center in Tianjin, funded by the Collaborative Innovation Center of Quantum Matter. W. Wang acknowledges financial support from the National Natural Science Foundation of China (Grant No. 11404214) and the China Scholarship Council (CSC). ; |
Approved |
Most recent IF: 7.367 |
| Call Number |
UA @ lucian @ c:irua:151519UA @ admin @ c:irua:151519 |
Serial |
5040 |
| Permanent link to this record |
| |
|
| |
| Author |
Bueken, B.; Van Velthoven, N.; Willhammar, T.; Stassin, T.; Stassen, I.; Keen, D.A.; Baron, G.V.; Denayer, J.F.M.; Ameloot, R.; Bals, S.; De Vos, D.; Bennett, T.D. |
| Title |
Gel-based morphological design of zirconium metal-organic frameworks |
Type |
A1 Journal article |
| Year |
2017 |
Publication |
Chemical science |
Abbreviated Journal |
Chem Sci |
| Volume |
8 |
Issue |
8 |
Pages |
3939-3948 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
The ability of metal-organic frameworks (MOFs) to gelate under specific synthetic conditions opens up new opportunities in the preparation and shaping of hierarchically porous MOF monoliths, which could be directly implemented for catalytic and adsorptive applications. In this work, we present the first examples of xero-or aerogel monoliths consisting solely of nanoparticles of several prototypical Zr4+-based MOFs: UiO-66-X (X – H, NH2, NO2, (OH)(2)), UiO-67, MOF-801, MOF-808 and NU-1000. High reactant and water concentrations during synthesis were observed to induce the formation of gels, which were converted to monolithic materials by drying in air or supercritical CO2. Electron microscopy, combined with N-2 physisorption experiments, was used to show that irregular nanoparticle packing leads to pure MOF monoliths with hierarchical pore systems, featuring both intraparticle micropores and interparticle mesopores. Finally, UiO-66 gels were shaped into monolithic spheres of 600 mm diameter using an oil-drop method, creating promising candidates for packed-bed catalytic or adsorptive applications, where hierarchical pore systems can greatly mitigate mass transfer limitations. |
| Address |
|
| Corporate Author |
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Thesis |
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| Publisher |
Royal Society of Chemistry |
Place of Publication |
Cambridge |
Editor |
|
| Language |
|
Wos |
000400553000077 |
Publication Date |
2017-03-23 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2041-6520 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
8.668 |
Times cited |
168 |
Open Access |
OpenAccess |
| Notes |
; B. B., T. S. and I. S. acknowledge the FWO Flanders (doctoral and post-doctoral grants). T. W. acknowledges a post-doctoral grant from the Swedish Research Council. T. D. B. acknowledges the Royal Society (University Research Fellowship) and Trinity Hall (University of Cambridge) for funding. S. B. and D. D. V. are grateful for funding by Belspo (IAP 7/05 P6/27) and by the FWO Flanders. D. D. V. further acknowledges funding from the European Research Council (project H-CCAT). S. B. acknowledges financial support from the European Research Council (ERC Starting Grant #335078-COLOURATOMS). The authors acknowledge Arnau Carne and Shuhei Furukawa for assistance with supercritical CO<INF>2</INF> extraction, and Charles Ghesquiere for assistance in synthesis. ; Ecas_Sara |
Approved |
Most recent IF: 8.668 |
| Call Number |
UA @ lucian @ c:irua:152643UA @ admin @ c:irua:152643 |
Serial |
5143 |
| Permanent link to this record |
| |
|
| |
| Author |
Lu, J.; Roeffaers, M.B.J.; Bartholomeeusen, E.; Sels, B.F.; Schryvers, D. |
| Title |
Intergrowth of components and ramps in coffin-shaped ZSM-5 zeolite crystals unraveled by focused ion beam-assisted transmission electron microscopy |
Type |
A1 Journal article |
| Year |
2014 |
Publication |
Microscopy and microanalysis |
Abbreviated Journal |
Microsc Microanal |
| Volume |
20 |
Issue |
1 |
Pages |
42-49 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
Scanning electron microscopy, focused ion beam (FIB), and transmission electron microscopy are combined to study the intergrowth of 90 degrees rotational components and of ramps in coffin-shaped ZSM-5 crystals. The 90 degrees rotational boundaries with local zig-zag features between different intergrowth components are observed in the main part of crystal. Also a new kind of displacement boundary is described. At the displacement boundary there is a shift of the unit cells along the boundary without a change in orientation. Based on lamellae prepared with FIB from different positions of the ramps and crystal, the orientation relationships between ramps and the main part of the crystal are studied and the three-dimensional morphology and growth mechanism of the ramp are illustrated. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
Cambridge, Mass. |
Editor |
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| Language |
|
Wos |
000335378400006 |
Publication Date |
2013-11-05 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1431-9276;1435-8115; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
1.891 |
Times cited |
7 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 1.891; 2014 IF: 1.877 |
| Call Number |
UA @ lucian @ c:irua:117688 |
Serial |
1697 |
| Permanent link to this record |
| |
|
| |
| Author |
Idrissi, H.; Turner, S.; Mitsuhara, M.; Wang, B.; Hata, S.; Coulombier, M.; Raskin, J.-P.; Pardoen, T.; Van Tendeloo, G.; Schryvers, D. |
| Title |
Point defect clusters and dislocations in FIB irradiated nanocrystalline aluminum films : an electron tomography and aberration-corrected high-resolution ADF-STEM study |
Type |
A1 Journal article |
| Year |
2011 |
Publication |
Microscopy and microanalysis |
Abbreviated Journal |
Microsc Microanal |
| Volume |
17 |
Issue |
6 |
Pages |
983-990 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
Focused ion beam (FIB) induced damage in nanocrystalline Al thin films has been characterized using advanced transmission electron microscopy techniques. Electron tomography was used to analyze the three-dimensional distribution of point defect clusters induced by FIB milling, as well as their interaction with preexisting dislocations generated by internal stresses in the Al films. The atomic structure of interstitial Frank loops induced by irradiation, as well as the core structure of Frank dislocations, has been resolved with aberration-corrected high-resolution annular dark-field scanning TEM. The combination of both techniques constitutes a powerful tool for the study of the intrinsic structural properties of point defect clusters as well as the interaction of these defects with preexisting or deformation dislocations in irradiated bulk or nanostructured materials. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Cambridge, Mass. |
Editor |
|
| Language |
|
Wos |
000297832300018 |
Publication Date |
2011-10-27 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1431-9276;1435-8115; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
1.891 |
Times cited |
25 |
Open Access |
|
| Notes |
Iap; Fwo |
Approved |
Most recent IF: 1.891; 2011 IF: 3.007 |
| Call Number |
UA @ lucian @ c:irua:93627 |
Serial |
2653 |
| Permanent link to this record |
| |
|
| |
| Author |
Masenelli-Varlot, K.; Malchere, A.; Ferreira, J.; Heidari Mezerji, H.; Bals, S.; Messaoudi, C.; Garrido, S.M. |
| Title |
Wet-STEM tomography : principles, potentialities and limitations |
Type |
A1 Journal article |
| Year |
2014 |
Publication |
Microscopy and microanalysis |
Abbreviated Journal |
Microsc Microanal |
| Volume |
20 |
Issue |
2 |
Pages |
366-375 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
The characterization of biological and inorganic materials by determining their three-dimensional structure in conditions closer to their native state is a major challenge of technological research. Environmental scanning electron microscopy (ESEM) provides access to the observation of hydrated samples in water environments. Here, we present a specific device for ESEM in the scanning transmission electron microscopy mode, allowing the acquisition of tilt-series suitable for tomographic reconstructions. The resolution which can be obtained with this device is first determined. Then, we demonstrate the feasibility of tomography on wet materials. The example studied here is hydrophilic mesoporous silica (MCM-41). Finally, the minimum thickness of water which can be detected is calculated from Monte Carlo simulations and compared with the resolution expected in the tomograms. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Cambridge, Mass. |
Editor |
|
| Language |
|
Wos |
000337304700005 |
Publication Date |
2014-02-26 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1431-9276;1435-8115; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
1.891 |
Times cited |
9 |
Open Access |
OpenAccess |
| Notes |
IAP-PAI; European Research Council under the 7th Framework Program (FP7); ERC grant no. 335078-COLOURATOMS.; ECAS_Sara; (ROMEO:green; preprint:; postprint:can ; pdfversion:cannot); |
Approved |
Most recent IF: 1.891; 2014 IF: 1.877 |
| Call Number |
UA @ lucian @ c:irua:118411 |
Serial |
3915 |
| Permanent link to this record |
| |
|
| |
| Author |
Janssens, K.; van der Snickt, G.; Vanmeert, F.; Legrand, S.; Nuyts, G.; Alfeld, M.; Monico, L.; Anaf, W.; de Nolf, W.; Vermeulen, M.; Verbeeck, J.; De Wael, K. |
| Title |
Non-invasive and non-destructive examination of artistic pigments, paints, and paintings by means of X-Ray methods |
Type |
A1 Journal article |
| Year |
2016 |
Publication |
Topics in Current Chemistry |
Abbreviated Journal |
Topics Curr Chem |
| Volume |
374 |
Issue |
374 |
Pages |
81 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| Abstract |
Recent studies are concisely reviewed, in which X-ray beams of (sub)micrometre to millimetre dimensions have been used for non-destructive analysis and characterization of pigments, minute paint samples, and/or entire paintings from the seventeenth to the early twentieth century painters. The overview presented encompasses the use of laboratory and synchrotron radiation-based instrumentation and deals with the use of several variants of X-ray fluorescence (XRF) as a method of elemental analysis and imaging, as well as with the combined use of X-ray diffraction (XRD) and X-ray absorption spectroscopy (XAS). Microscopic XRF is a variant of the method that is well suited to visualize the elemental distribution of key elements, mostly metals, present in paint multi-layers, on the length scale from 1 to 100 μm inside micro-samples taken from paintings. In the context of the characterization of artists pigments subjected to natural degradation, the use of methods limited to elemental analysis or imaging usually is not sufficient to elucidate the chemical transformations that have taken place. However, at synchrotron facilities, combinations of μ-XRF with related methods such as μ-XAS and μ-XRD have proven themselves to be very suitable for such studies. Their use is often combined with microscopic Fourier transform infra-red spectroscopy and/or Raman microscopy since these methods deliver complementary information of high molecular specificity at more or less the same length scale as the X-ray microprobe techniques. Since microscopic investigation of a relatively limited number of minute paint samples, taken from a given work of art, may not yield representative information about the entire artefact, several methods for macroscopic, non-invasive imaging have recently been developed. Those based on XRF scanning and full-field hyperspectral imaging appear very promising; some recent published results are discussed. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
Springer international publishing ag |
Place of Publication |
Cham |
Editor |
|
| Language |
|
Wos |
000391178900006 |
Publication Date |
2016-11-21 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2365-0869;2364-8961; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.033 |
Times cited |
50 |
Open Access |
|
| Notes |
; ; |
Approved |
Most recent IF: 4.033 |
| Call Number |
UA @ lucian @ c:irua:139930UA @ admin @ c:irua:139930 |
Serial |
4443 |
| Permanent link to this record |
| |
|
| |
| Author |
Pinheiro, C.B.; Abakumov, A.M. |
| Title |
Superspace crystallography : a key to the chemistry and properties |
Type |
A1 Journal article |
| Year |
2015 |
Publication |
IUCrJ |
Abbreviated Journal |
Iucrj |
| Volume |
2 |
Issue |
2 |
Pages |
137-154 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
An overview is given of the recent advances in the field of modulated molecular and inorganic crystals with an emphasis on the links between incommensurability, intermolecular and interatomic interactions and, wherever possible, the properties of the materials. The importance of detailed knowledge on the modulated structure for understanding the crystal chemistry and the functional properties of modulated phases is shown using selected examples of incommensurate modulations in organic molecular compounds and inorganic complex oxides. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
Int union crystallography |
Place of Publication |
Chester |
Editor |
|
| Language |
|
Wos |
000356865900016 |
Publication Date |
2014-12-17 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2052-2525; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
5.793 |
Times cited |
15 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 5.793; 2015 IF: NA |
| Call Number |
c:irua:127058 |
Serial |
3382 |
| Permanent link to this record |
| |
|
| |
| Author |
van Straaten, M.; Butaye, L.; Gijbels, R. |
| Title |
Depth profiling of coated steel wires by GDMS |
Type |
P3 Proceeding |
| Year |
1992 |
Publication |
|
Abbreviated Journal |
|
| Volume |
|
Issue |
|
Pages |
629-632 |
| Keywords |
P3 Proceeding; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
Wiley |
Place of Publication |
Chichester |
Editor |
|
| Language |
|
Wos |
|
Publication Date |
0000-00-00 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
|
ISBN |
|
Additional Links |
UA library record |
| Impact Factor |
|
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
CHEMISTRY, PHYSICAL 54/144 Q2 # PHYSICS, ATOMIC, MOLECULAR & CHEMICAL 9/35 Q2 # |
| Call Number |
UA @ lucian @ c:irua:4207 |
Serial |
648 |
| Permanent link to this record |
| |
|
| |
| Author |
Steiner, R.E.; Barshick, C.M.; Bogaerts, A. |
| Title |
Glow discharge optical spectroscopy and mass spectrometry |
Type |
H1 Book chapter |
| Year |
2009 |
Publication |
|
Abbreviated Journal |
|
| Volume |
|
Issue |
|
Pages |
1-28 |
| Keywords |
H1 Book chapter; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
Optical (atomic absorption spectroscopy, AAS; atomic emission spectroscopy, AES; atomic fluorescence spectroscopy, AFS; and optogalvanic spectroscopy) and mass spectrometric (magnetic sector, quadrupolemass analyzer, QMA; quadrupole ion trap, QIT; Fourier transform ion cyclotron resonance, FTICR; and time-of-flight, TOF) instrumentation are well suited for coupling to the glow discharge (GD). The GD is a relatively simple device. A potential gradient (5001500 V) is applied between an anode and a cathode. In most cases, the sample is also the cathode. A noble gas (e.g. Ar, Ne, and Xe) is introduced into the discharge region before power initiation. When a potential is applied, electrons are accelerated toward the anode. As these electrons accelerate, they collide with gas atoms. A fraction of these collisions are of sufficient energy to remove an electron from a support gas atom, forming an ion. These ions are, in turn, accelerated toward the cathode. These ions impinge on the surface of the cathode, sputtering sample atoms from the surface. Sputtered atoms that do not redeposit on the surface diffuse into the excitation/ionization regions of the plasma where they can undergo excitation and/or ionization via a number of collisional processes. GD sources offer a number of distinct advantages that make them well suited for specific types of analyses. These sources afford direct analysis of solid samples, thus minimizing the sample preparation required for analysis. The nature of the plasma also provides mutually exclusive atomization and excitation processes that help to minimize the matrix effects that plague so many other elemental techniques. Unfortunately, the GD source functions optimally in a dry environment, making analysis of solutions more difficult. These sources also suffer from difficulties associated with analyzing nonconductingsamples. In this article, first, the principles of operation of the GD plasma are reviewed, with an emphasis on how those principles relate to optical spectroscopy and mass spectrometry. Basic applications of the GD techniques are considered next. These include bulk analysis, surface analysis, and the analysis of solution samples. The requirements necessary to obtain optical information are addressed following the analytical applications. This section focuses on the instrumentation needed to make optical measurements using the GD as an atomization/excitation source. Finally, mass spectrometric instrumentation and interfaces are addressed as they pertain to the use of a GD plasma as an ion source. GDsources provide analytically useful gas-phase species from solid samples. These sources can be interfaced with avariety of spectroscopic and spectrometric instruments for both quantitative and qualitative analysis. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
Wiley |
Place of Publication |
Chichester |
Editor |
|
| Language |
|
Wos |
|
Publication Date |
0000-00-00 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
|
ISBN |
0471976709 |
Additional Links |
UA library record |
| Impact Factor |
|
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
Most recent IF: NA |
| Call Number |
UA @ lucian @ c:irua:78169 |
Serial |
1352 |
| Permanent link to this record |
| |
|
| |
| Author |
Varykhalov, A.; Marchenko, D.; Sanchez-Barriga, J.; Scholz, M.R.; Verberck, B.; Trauzettel, B.; Wehling, T.O.; Carbone, C.; Rader, O. |
| Title |
Intact dirac cones at broken sublattice symmetry : photoemission study of graphene on Ni and Co |
Type |
A1 Journal article |
| Year |
2012 |
Publication |
Physical review X |
Abbreviated Journal |
Phys Rev X |
| Volume |
2 |
Issue |
4 |
Pages |
041017-10 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
The appearance of massless Dirac fermions in graphene requires two equivalent carbon sublattices of trigonal shape. While the generation of an effective mass and a band gap at the Dirac point remains an unresolved problem for freestanding extended graphene, it is well established by breaking translational symmetry by confinement and by breaking sublattice symmetry by interaction with a substrate. One of the strongest sublattice-symmetry-breaking interactions with predicted and measured band gaps ranging from 400 meV to more than 3 eV has been attributed to the interfaces of graphene with Ni and Co, which are also promising spin-filter interfaces. Here, we apply angle-resolved photoemission to epitaxial graphene on Ni (111) and Co(0001) to show the presence of intact Dirac cones 2.8 eV below the Fermi level. Our results challenge the common belief that the breaking of sublattice symmetry by a substrate and the opening of the band gap at the Dirac energy are in a straightforward relation. A simple effective model of a biased bilayer structure composed of graphene and a sublattice-symmetry-broken layer, corroborated by density-functional-theory calculations, demonstrates the general validity of our conclusions. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
College Park, Md |
Editor |
|
| Language |
|
Wos |
000312703200001 |
Publication Date |
2012-12-22 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2160-3308; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
12.789 |
Times cited |
86 |
Open Access |
|
| Notes |
; A. V. acknowledges helpful discussions with N. Sandler. This work was supported by SPP 1459 of the Deutsche Forschungsgemeinschaft. B. V. acknowledges support from the Research Foundation Flanders (FWO-Vlaanderen). B. T. and T. O. W. would like to thank the KITP at Santa Barbara for hospitality during the completion of this work. ; |
Approved |
Most recent IF: 12.789; 2012 IF: 6.711 |
| Call Number |
UA @ lucian @ c:irua:105964 |
Serial |
1677 |
| Permanent link to this record |
| |
|
| |
| Author |
Lu, A.K.A.; Houssa, M.; Luisier, M.; Pourtois, G. |
| Title |
Impact of layer alignment on the behavior of MoS2-ZrS2 tunnel field-effect transistors : an ab initio study |
Type |
A1 Journal article |
| Year |
2017 |
Publication |
Physical review applied |
Abbreviated Journal |
Phys Rev Appl |
| Volume |
8 |
Issue |
3 |
Pages |
034017 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
Tunnel field-effect transistors based on van der Waals heterostructures are emerging device concepts for low-power applications, auguring sub-60 mV/dec subthreshold swing values. In these devices, the channel is built from a stack of several different two-dimensional materials whose nature allows tailoring the band alignments and enables a good electrostatic control of the device. In this work, we propose a theoretical study of the variability of the performances of a MoS2-ZrS2 tunnel field-effect transistor induced by fluctuations of the relative position or the orientation of the layers. Our results indicate that although a steep subthreshold slope (20 mV/dec) is achievable, fluctuations in the relative orientation of the ZrS2 layer with respect to the MoS2 one lead to a significant variability in the tunneling current by about one decade. This arises from changes in the orbital overlap between the layers and from the modulation of the transport direction. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
American Physical Society |
Place of Publication |
College Park, Md |
Editor |
|
| Language |
|
Wos |
000411460400001 |
Publication Date |
2017-09-22 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2331-7019 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.808 |
Times cited |
6 |
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 4.808 |
| Call Number |
UA @ lucian @ c:irua:146741 |
Serial |
4785 |
| Permanent link to this record |
| |
|
| |
| Author |
De Clercq, M.; Moors, K.; Sankaran, K.; Pourtois, G.; Dutta, S.; Adelmann, C.; Magnus, W.; Sorée, B. |
| Title |
Resistivity scaling model for metals with conduction band anisotropy |
Type |
A1 Journal article |
| Year |
2018 |
Publication |
Physical review materials |
Abbreviated Journal |
|
| Volume |
2 |
Issue |
3 |
Pages |
033801 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
It is generally understood that the resistivity of metal thin films scales with film thickness mainly due to grain boundary and boundary surface scattering. Recently, several experiments and ab initio simulations have demonstrated the impact of crystal orientation on resistivity scaling. The crystal orientation cannot be captured by the commonly used resistivity scaling models and a qualitative understanding of its impact is currently lacking. In this work, we derive a resistivity scaling model that captures grain boundary and boundary surface scattering as well as the anisotropy of the band structure. The model is applied to Cu and Ru thin films, whose conduction bands are (quasi-) isotropic and anisotropic, respectively. After calibrating the anisotropy with ab initio simulations, the resistivity scaling models are compared to experimental resistivity data and a renormalization of the fitted grain boundary reflection coefficient can be identified for textured Ru. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
American Physical Society |
Place of Publication |
College Park, Md |
Editor |
|
| Language |
|
Wos |
000426787600001 |
Publication Date |
2018-03-07 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2475-9953 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
|
Open Access |
|
| Notes |
; The authors acknowledge the support by the Fonds National de la Recherche Luxembourg (ATTRACT Grant No. 7556175). ; |
Approved |
Most recent IF: NA |
| Call Number |
UA @ lucian @ c:irua:149866UA @ admin @ c:irua:149866 |
Serial |
4947 |
| Permanent link to this record |
| |
|
| |
| Author |
Andelkovic, M.; Covaci, L.; Peeters, F.M. |
| Title |
DC conductivity of twisted bilayer graphene: Angle-dependent transport properties and effects of disorder |
Type |
A1 Journal article |
| Year |
2018 |
Publication |
Physical review materials |
Abbreviated Journal |
|
| Volume |
2 |
Issue |
3 |
Pages |
034004 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
The in-plane dc conductivity of twisted bilayer graphene is calculated using an expansion of the real-space Kubo-Bastin conductivity in terms of Chebyshev polynomials. We investigate within a tight-binding approach the transport properties as a function of rotation angle, applied perpendicular electric field, and vacancy disorder. We find that for high-angle twists, the two layers are effectively decoupled, and the minimum conductivity at the Dirac point corresponds to double the value observed in monolayer graphene. This remains valid even in the presence of vacancies, hinting that chiral symmetry is still preserved. On the contrary, for low twist angles, the conductivity at the Dirac point depends on the twist angle and is not protected in the presence of disorder. Furthermore, for low angles and in the presence of an applied electric field, we find that the chiral boundary states emerging between AB and BA regions contribute to the dc conductivity, despite the appearance of localized states in the AA regions. The results agree qualitatively with recent transport experiments in low-angle twisted bilayer graphene. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
American Physical Society |
Place of Publication |
College Park, Md |
Editor |
|
| Language |
|
Wos |
000427822700002 |
Publication Date |
2018-03-20 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2475-9953 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
27 |
Open Access |
|
| Notes |
; We acknowledge financial support from the graphene FLAG-ERA project TRANS2DTMD. ; |
Approved |
Most recent IF: NA |
| Call Number |
UA @ lucian @ c:irua:150838UA @ admin @ c:irua:150838 |
Serial |
4964 |
| Permanent link to this record |
| |
|
| |
| Author |
Kalashami, H.G.; Neek-Amal, M.; Peeters, F.M. |
| Title |
Slippage dynamics of confined water in graphene oxide capillaries |
Type |
A1 Journal article |
| Year |
2018 |
Publication |
Physical review materials |
Abbreviated Journal |
|
| Volume |
2 |
Issue |
7 |
Pages |
074004 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
The permeation of water between neighboring graphene oxide (GO) flakes, i.e., 2D nanochannels, are investigated using a simple model for the GO membrane. We simulate the hydrophilic behavior of nanocapillaries and study the effect of surface charge on the dynamical properties of water flow and the influence of Na+ and Cl- ions on water permeation. Our approach is based on extensive equilibrium molecular dynamics simulations to obtain a better understanding of water permeation through charged nanochannels in the presence of ions. We found significant change in the slippage dynamics of confined water such as a profound increase in viscosity/slip length with increasing charges over the surface. The slip length decreases one order of magnitude (i.e., 1/30) with increasing density of surface charge, while it increases by a factor of 2 with ion concentration. We found that commensurability induced by nanoconfinement plays an important role on the intrinsic dynamical properties of water. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
American Physical Society |
Place of Publication |
College Park, Md |
Editor |
|
| Language |
|
Wos |
000439435200006 |
Publication Date |
2018-07-23 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2475-9953 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
1 |
Open Access |
|
| Notes |
; We acknowledge fruitful discussions with Andre K. Geim, Irina Grigorieva, and Rahul R. Nair. This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program. ; |
Approved |
Most recent IF: NA |
| Call Number |
UA @ lucian @ c:irua:152409UA @ admin @ c:irua:152409 |
Serial |
5128 |
| Permanent link to this record |
