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Author | Yayak, Y.O.; Sozen, Y.; Tan, F.; Gungen, D.; Gao, Q.; Kang, J.; Yagmurcukardes, M.; Sahin, H. | ||||
Title | First-principles investigation of structural, Raman and electronic characteristics of single layer Ge3N4 | Type | A1 Journal article | ||
Year | 2022 | Publication | Applied surface science | Abbreviated Journal | Appl Surf Sci |
Volume | 572 | Issue | Pages | 151361 | |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | By means of density functional theory-based first-principle calculations, the structural, vibrational and electronic properties of single-layer Ge3N4 are investigated. Structural optimizations and phonon band dispersions reveal that single-layer ultrathin form of Ge3N4 possesses a dynamically stable buckled structure with large hexagonal holes. Predicted Raman spectrum of single-layer Ge3N4 indicates that the buckled holey structure of the material exhibits distinctive vibrational features. Electronic band dispersion calculations indicate the indirect band gap semiconducting nature of single-layer Ge3N4. It is also proposed that single-layer Ge3N4 forms type-II vertical heterostructures with various planar and puckered 2D materials except for single-layer GeSe which gives rise to a type-I band alignment. Moreover, the electronic properties of single-layer Ge3N4 are investigated under applied external in-plane strain. It is shown that while the indirect gap behavior of Ge3N4 is unchanged by the applied strain, the energy band gap increases (decreases) with tensile (compressive) strain. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000723664000006 | Publication Date | 2021-10-01 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0169-4332 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 6.7 | Times cited | Open Access | Not_Open_Access | |
Notes | Approved | Most recent IF: 6.7 | |||
Call Number | UA @ admin @ c:irua:184752 | Serial | 6993 | ||
Permanent link to this record | |||||
Author | Bercx, M.; Slap, L.; Partoens, B.; Lamoen, D. | ||||
Title | First-Principles Investigation of the Stability of the Oxygen Framework of Li-Rich Battery Cathodes | Type | A1 Journal article | ||
Year | 2019 | Publication | MRS advances | Abbreviated Journal | MRS Adv. |
Volume | 4 | Issue | 14 | Pages | 813-820 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
Abstract | Lithium-rich layered oxides such as Li<sub>2</sub>MnO<sub>3</sub>have shown great potential as cathodes in Li-ion batteries, mainly because of their large capacities. However, these materials still suffer from structural degradation as the battery is cycled, reducing the average voltage and capacity of the cell. The voltage fade is believed to be related to the migration of transition metals into the lithium layer, linked to the formation of O-O dimers with a short bond length, which in turn is driven by the presence of oxygen holes due to the participation of oxygen in the redox process. We investigate the formation of O-O dimers for partially charged O1-Li<sub>2</sub>MnO<sub>3</sub>using a first-principles density functional theory approach by calculating the reaction energy and kinetic barriers for dimer formation. Next, we perform similar calculations for partially charged O1-Li<sub>2</sub>IrO<sub>3</sub>, a Li-rich material for which the voltage fade was not observed during cycling. When we compare the stability of the oxygen framework, we conclude that the formation of O-O dimers is both thermodynamically and kinetically viable for O1-Li<sub>0.5</sub>MnO<sub>3</sub>. For O1-Li<sub>0.5</sub>IrO<sub>3</sub>, we observe that the oxygen lattice is much more stable, either returning to its original state when perturbed, or resulting in a structure with an O-O dimer that is much higher in energy. This can be explained by the mixed redox process for Li<sub>2</sub>IrO<sub>3</sub>, which is also shown from the calculated magnetic moments. The lack of O-O dimer formation in O1-Li<sub>0.5</sub>IrO<sub>3</sub>provides valuable insight as to why Li<sub>2</sub>IrO<sub>3</sub>does not demonstrate a voltage fade as the battery is cycled, which can be used to design Li-rich battery cathodes with an improved cycling performance. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000466846700004 | Publication Date | 2019-02-21 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2059-8521 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | Times cited | 3 | Open Access | Not_Open_Access: Available from 22.02.2020 | |
Notes | We acknowledge the financial support of FWO-Vlaanderen through project G040116N. 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: NA | ||
Call Number | EMAT @ emat @UA @ admin @ c:irua:160121 | Serial | 5179 | ||
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. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Cambridge | Editor | ||
Language | Wos | 000332395700048 | Publication Date | 2014-02-07 | |
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 | 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 | |||||
Author | Sankaran, K.; Pourtois, G.; Degraeve, R.; Zahid, M.B.; Rignanese, G.-M.; Van Houdt, J. | ||||
Title | First-principles modeling of intrinsic and extrinsic defects in \gamma-Al2O3 | Type | A1 Journal article | ||
Year | 2010 | Publication | Applied physics letters | Abbreviated Journal | Appl Phys Lett |
Volume | 97 | Issue | 21 | Pages | 212906 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | The electronic properties of a set of intrinsic and extrinsic point defects in gamma-Al2O3 are investigated using quasiparticle calculations within the G(0)W(0) approximation. We find that the electronic signature of atomic vacancies lie deep in the band gap, close to the top of the valence band edge. The introduction of C, Si, and N impurities induces defective levels that are located close to the conduction band edge and near the middle of the band gap of the oxide. The comparison with electrical measurements reveals that the energy levels of some of these defects match with the electronic fingerprint of the defects reported in gamma-Al2O3 based nonvolatile memories. (C) 2010 American Institute of Physics. [doi:10.1063/1.3507385] | ||||
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Corporate Author | Thesis | ||||
Publisher | American Institute of Physics | Place of Publication | New York, N.Y. | Editor | |
Language | Wos | 000284618300039 | Publication Date | 2010-11-24 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0003-6951; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.411 | Times cited | 12 | Open Access | |
Notes | Approved | Most recent IF: 3.411; 2010 IF: 3.841 | |||
Call Number | UA @ lucian @ c:irua:105617 | Serial | 1213 | ||
Permanent link to this record | |||||
Author | Clima, S.; McMitchell, S.R.C.; Florent, K.; Nyns, L.; Popovici, M.; Ronchi, N.; Di Piazza, L.; Van Houdt, J.; Pourtois, G. | ||||
Title | First-principles perspective on poling mechanisms and ferroelectric/antiferroelectric behavior of Hf1-xZrxO2 for FEFET applications | Type | P1 Proceeding | ||
Year | 2018 | Publication | 2018 Ieee International Electron Devices Meeting (iedm) | Abbreviated Journal | |
Volume | Issue | Pages | |||
Keywords | P1 Proceeding; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | We investigate at the atomic level the most probable phase transformations under strain, that are responsible for the ferroelectric/ antiferroelectric behavior in Hf1-xZrxO2 materials. Four different crystalline phase transformations exhibit a polar/non-polar transition: monoclinic-to-orthorhombic requires a gliding strain tensor, orthorhombic-to-orthorhombic transformation does not need strain to polarize the material, whereas tetragonal-to-cubic cell compression and tetragonal-to-orthorhombic cell elongation destabilizes the non-polar tetragonal phase, facilitating the transition towards a polar atomic configuration, therefore changing the polarization-electric field loop from antiferroelectric to ferroelectric. Oxygen vacancies can reduce drastically the polarization reversal barriers. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000459882300073 | Publication Date | ||
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 978-1-72811-987-8; 978-1-72811-987-8 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | Times cited | Open Access | |||
Notes | Approved | no | |||
Call Number | UA @ admin @ c:irua:158693 | Serial | 7972 | ||
Permanent link to this record | |||||
Author | Clima, S.; Chen, Y.Y.; Degraeve, R.; Mees, M.; Sankaran, K.; Govoreanu, B.; Jurczak, M.; De Gendt, S.; Pourtois, G. | ||||
Title | First-principles simulation of oxygen diffusion in HfOx : role in the resistive switching mechanism | Type | A1 Journal article | ||
Year | 2012 | Publication | Applied physics letters | Abbreviated Journal | Appl Phys Lett |
Volume | 100 | Issue | 13 | Pages | 133102-133102,4 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Transition metal oxide-based resistor random access memory (RRAM) takes advantage of oxygen-related defects in its principle of operation. Since the change in resistivity of the material is controlled by the oxygen deficiency level, it is of major importance to quantify the kinetics of the oxygen diffusion, key factor for oxide stoichiometry. Ab initio accelerated molecular dynamics techniques are employed to investigate the oxygen diffusivity in amorphous hafnia (HfOx, x = 1.97, 1.0, 0.5). The computed kinetics is in agreement with experimental measurements. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.3697690] | ||||
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Corporate Author | Thesis | ||||
Publisher | American Institute of Physics | Place of Publication | New York, N.Y. | Editor | |
Language | Wos | 000302230800060 | Publication Date | 2012-03-26 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0003-6951; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.411 | Times cited | 63 | Open Access | |
Notes | Approved | Most recent IF: 3.411; 2012 IF: 3.794 | |||
Call Number | UA @ lucian @ c:irua:97786 | Serial | 1214 | ||
Permanent link to this record | |||||
Author | Li, L. | ||||
Title | First-principles studies of novel two-dimensional dirac materials | Type | Doctoral thesis | ||
Year | 2019 | Publication | Abbreviated Journal | ||
Volume | Issue | Pages | 152 p. | ||
Keywords | Doctoral thesis; Engineering sciences. Technology; Condensed Matter Theory (CMT) | ||||
Abstract | |||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | Publication Date | |||
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 | Most recent IF: NA | |||
Call Number | UA @ admin @ c:irua:160527 | Serial | 5214 | ||
Permanent link to this record | |||||
Author | Aierken, Y. | ||||
Title | First-principles studies of novel two-dimensional materials and their physical properties | Type | Doctoral thesis | ||
Year | 2017 | Publication | Abbreviated Journal | ||
Volume | Issue | Pages | |||
Keywords | Doctoral thesis; Condensed Matter Theory (CMT) | ||||
Abstract | |||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Antwerpen | Editor | ||
Language | Wos | Publication Date | |||
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 | Most recent IF: NA | |||
Call Number | UA @ lucian @ c:irua:147503 | Serial | 4874 | ||
Permanent link to this record | |||||
Author | Bekaert, J.; Saniz, R.; Partoens, B.; Lamoen, D. | ||||
Title | First-principles study of carbon impurities in CuInSe2 and CuGaSe2, present in non-vacuum synthesis methods | Type | A1 Journal article | ||
Year | 2015 | Publication | Journal of applied physics | Abbreviated Journal | J Appl Phys |
Volume | 117 | Issue | 117 | Pages | 015104 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
Abstract | A first-principles study of the structural and electronic properties of carbon impurities in CuInSe2 and CuGaSe2 is presented. Carbon is present in organic molecules in the precursor solutions used in non-vacuum growth methods for CuInSe2 and CuGaSe2 based photovoltaic cells. These growth methods make more efficient use of material, time, and energy than traditional vacuum methods. The formation energies of several carbon impurities are calculated using the hybrid HSE06 functional. C Cu acts as a shallow donor, CIn and interstitial C yield deep donor levels in CuInSe2, while in CuGaSe2 CGa and interstitial C act as deep amphoteric defects. So, these defects reduce the majority carrier (hole) concentration in p-type CuInSe2 and CuGaSe2 by compensating the acceptor levels. The deep defects are likely to act as recombination centers for the photogenerated charge carriers and are thus detrimental for the performance of the photovoltaic cells. On the other hand, the formation energies of the carbon impurities are high, even under C-rich growth conditions. Thus, few C impurities will form in CuInSe2 and CuGaSe2 in thermodynamic equilibrium. However, the deposition of the precursor solution in non-vacuum growth methods presents conditions far from thermodynamic equilibrium. In this case, our calculations show that C impurities formed in non-equilibrium tend to segregate from CuInSe2 and CuGaSe2 by approaching thermodynamic equilibrium, e.g., via thorough annealing. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | American Institute of Physics | Place of Publication | New York, N.Y. | Editor | |
Language | Wos | 000347958600055 | Publication Date | 2015-01-07 | |
Series Editor | Series Title | Abbreviated Series Title | |||
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 | 6 | Open Access | |
Notes | FWO G015013; Hercules | Approved | Most recent IF: 2.068; 2015 IF: 2.183 | ||
Call Number | c:irua:122064 | Serial | 1215 | ||
Permanent link to this record | |||||
Author | Saniz, R.; Sarmadian, N.; Partoens, B.; Batuk, M.; Hadermann, J.; Marikutsa, A.; Rumyantseva, M.; Gaskov, A.; Lamoen, D. | ||||
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 |
Volume | 132 | Issue | Pages | 172-181 | |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
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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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000472124700023 | Publication Date | 2019-04-25 | |
Series Editor | Series Title | Abbreviated Series Title | |||
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 |
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 | ||
Call Number | EMAT @ emat @UA @ admin @ c:irua:159656 | Serial | 5170 | ||
Permanent link to this record | |||||
Author | Saniz, R.; Bekaert, J.; Partoens, B.; Lamoen, D. | ||||
Title | First-principles study of defects at Σ3 grain boundaries in CuGaSe2 | Type | A1 Journal article | ||
Year | 2021 | Publication | Solid State Communications | Abbreviated Journal | Solid State Commun |
Volume | Issue | Pages | 114263 | ||
Keywords | A1 Journal article; Condensed Matter Theory (CMT); Electron microscopy for materials research (EMAT) | ||||
Abstract | We present a first-principles computational study of cation–Se 3 (112) grain boundaries in CuGaSe. We discuss the structure of these grain boundaries, as well as the effect of native defects and Na impurities on their electronic properties. The formation energies show that the defects will tend to form preferentially at the grain boundaries, rather than in the grain interiors. We find that in Ga-rich growth conditions Cu vacancies as well as Ga at Cu and Cu at Ga antisites are mainly responsible for having the equilibrium Fermi level pinned toward the middle of the gap, resulting in carrier depletion. The Na at Cu impurity in its +1 charge state contributes to this. In Ga-poor growth conditions, on the other hand, the formation energies of Cu vacancies and Ga at Cu antisites are comparatively too high for any significant influence on carrier density or on the equilibrium Fermi level position. Thus, under these conditions, the Cu at Ga antisites give rise to a -type grain boundary. Also, their formation energy is lower than the formation energy of Na at Cu impurities. Thus, the latter will fail to act as a hole barrier preventing recombination at the grain boundary, in contrast to what occurs in CuInSe grain boundaries. We also discuss the effect of the defects on the electronic properties of bulk CuGaSe, which we assume reflect the properties of the grain interiors. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000652668500013 | Publication Date | 2021-03-12 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0038-1098 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 1.554 | Times cited | 1 | Open Access | OpenAccess |
Notes | Fwo; We acknowledge the financial support of FWO-Vlaanderen, Belgium through project G.0150.13. 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 FWO-Vlaanderen and the Flemish Government-department EWI. | Approved | Most recent IF: 1.554 | ||
Call Number | EMAT @ emat @c:irua:176544 | Serial | 6703 | ||
Permanent link to this record | |||||
Author | Amini, M. | ||||
Title | First-principles study of defects in transparent conducting oxide materials | Type | Doctoral thesis | ||
Year | 2014 | Publication | Abbreviated Journal | ||
Volume | Issue | Pages | |||
Keywords | Doctoral thesis; Condensed Matter Theory (CMT) | ||||
Abstract | |||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Antwerpen | 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 | Most recent IF: NA | |||
Call Number | UA @ lucian @ c:irua:113390 | Serial | 1216 | ||
Permanent link to this record | |||||
Author | Peelaers, H.; Partoens, B.; Peeters, F.M. | ||||
Title | First-principles study of doped Si and Ge nanowires | Type | A1 Journal article | ||
Year | 2008 | Publication | Physica. E: Low-dimensional systems and nanostructures | Abbreviated Journal | Physica E |
Volume | 40 | Issue | 6 | Pages | 2169-2171 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | |||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000255717400123 | Publication Date | 2007-12-05 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1386-9477; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.221 | Times cited | 7 | Open Access | |
Notes | Approved | Most recent IF: 2.221; 2008 IF: 1.230 | |||
Call Number | UA @ lucian @ c:irua:69134 | Serial | 1217 | ||
Permanent link to this record | |||||
Author | Govaerts, K. | ||||
Title | First-principles study of homologous series of layered Bi-Sb-Te-Se and Sn-O structures | Type | Doctoral thesis | ||
Year | 2015 | Publication | Abbreviated Journal | ||
Volume | Issue | Pages | |||
Keywords | Doctoral thesis; Electron microscopy for materials research (EMAT) | ||||
Abstract | |||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Antwerpen | 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 | Most recent IF: NA | |||
Call Number | UA @ lucian @ c:irua:126206 | Serial | 1218 | ||
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Author | Hassani, H.; Partoens, B.; Bousquet, E.; Ghosez, P. | ||||
Title | First-principles study of lattice dynamical properties of the room-temperature P2₁/n and ground-state P2₁/c phases of WO₃ | Type | A1 Journal article | ||
Year | 2022 | Publication | Physical review B | Abbreviated Journal | Phys Rev B |
Volume | 105 | Issue | 1 | Pages | 014107 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Using first-principles density functional theory, we investigate the dynamical properties of the roomtemperature P21/n and ground-state P21/c phases of WO3. As a preliminary step, we assess the validity of various standard and hybrid functionals, concluding that the best description is achieved with the B1-WC hybrid functional while a reliable description can also be provided using the standard LDA functional. We also carefully rediscuss the structure and energetics of all experimentally observed and a few hypothetical metastable phases in order to provide deeper insight into the unusual sequence of phase transition of WO3 with temperature. Then, we provide a comprehensive theoretical study of the lattice dynamical properties of the P21/n and P21/c phases, reporting zone-center phonons, infrared and Raman spectra, as well as the full phonon dispersion curves, which attest to the dynamical stability of both phases. We carefully discuss the spectra, explaining the physical origin of their main features and evolution from one phase to another. We reveal a systematic connection between the dynamical and structural properties of WO3, highlighting that the number of peaks in the high-frequency range of the Raman spectrum appears as a fingerprint of the number of antipolar distortions that are present in the structure and a practical way to discriminate between the different phases. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000747398100004 | Publication Date | 2022-01-24 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2469-9969; 2469-9950 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.7 | Times cited | 5 | Open Access | Not_Open_Access |
Notes | Approved | Most recent IF: 3.7 | |||
Call Number | UA @ admin @ c:irua:186388 | Serial | 6994 | ||
Permanent link to this record | |||||
Author | Hassani, H. | ||||
Title | First-principles study of polarons in WO₃ | Type | Doctoral thesis | ||
Year | 2023 | Publication | Abbreviated Journal | ||
Volume | Issue | Pages | 181 p. | ||
Keywords | Doctoral thesis; Condensed Matter Theory (CMT) | ||||
Abstract | Polarons are quasiparticles emerging in materials from the interaction of extra charge carriers with the surrounding atomic lattice. They appear in a wide va- riety of compounds and can have a profound impact on their properties, making the concept of a polaron a central and ubiquitous topic in material science. Al- though the concept is known for about 75 years, the origin of polarons is not yet fully elucidated. This thesis focuses on WO 3 as a well-known prototypical system for studying polarons, which inherent polaronic nature is linked to its remark- able electrical and chromic properties. The primary objective of this research is to provide a comprehensive atomistic description and understanding of polaron formation in WO 3 using first-principles density functional theory (DFT) calcula- tions. Additionally, the investigation explores the interactions between polarons and the possibility of bipolaron formation. Following a systematic strategy, we first extensively analyze the dielectric and lattice dynamical properties of WO 3 in both the room-temperature P 2 1 /n and ground-state P 2 1 /c phases. Our specific focus is on characterizing the zone-center phonons, which serve as the founda- tion for identifying the phonon modes involved in the polaron formation and charge localization process. Subsequently, we examine the impact of structural distortions on the electronic structure of WO 3 to elucidate the interplay between structural distortions and electronic properties, thereby laying the groundwork for understanding electron-phonon couplings. By incorporating these critical fac- tors, we address our primary research goals. The most common explanation for the polaron formation is associated with the electrostatic screening of the extra charge by the polarizable lattice. Here, we show that, even in ionic crystals, this is not necessarily the case. We demonstrate that polarons in this compound arise primarily from non-polar atomic distortions. We then unveil that this unexpected behavior originates from the undoing of distortive atomic motions, which lowers the bandgap. As such, we coin the name of anti-distortive polaron and validate its appearance through a simple quantum-dot model, in which charge localization is the result of balancing structural, electronic, and confinement energy costs. Then, we also study the polaron-polaron interaction and present the formation of the antiferromagnetic W 4+ bipolaronic state with relatively large formation energy. Our analysis of the W 4+ bipolaronic distortions on the global structure reveals the same behavior as in experiments where the highly distorted monoclinic phase transforms into a tetragonal phase as a function of doping. Additionally, leveraging our previous findings on asymmetric polaronic distortion and examin- ing different merging orientations, we stabilize the antiferromagnetic W 5+ -W 5+ bipolaronic state with an energy lower than the W 4+ state. This thesis clari- fies the formation of unusual medium-size 2D polarons and bipolarons in WO3,which might be relevant to the whole family of ABO 3 perovskites, to which WO 3 is closely related. The simplicity of the concept provides also obvious guidelines for tracking similar behavior in other families of compounds. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | Publication Date | |||
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 | Most recent IF: NA | |||
Call Number | UA @ admin @ c:irua:198169 | Serial | 8868 | ||
Permanent link to this record | |||||
Author | Dixit, H.; Tandon, N.; Cottenier, S.; Saniz, R.; Lamoen, D.; Partoens, B. | ||||
Title | First-principles study of possible shallow donors in ZnAl2O4 spinel | Type | A1 Journal article | ||
Year | 2013 | Publication | Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
Volume | 87 | Issue | 17 | Pages | 174101-174107 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
Abstract | ZnAl2O4 (gahnite) is a ceramic which is considered a possible transparent conducting oxide (TCO) due to its wide band gap and transparency for UV. Defects play an important role in controlling the conductivity of a TCO material along with the dopant, which is the main source of conductivity in an otherwise insulating oxide. A comprehensive first-principles density functional theory study for point defects in ZnAl2O4 spinel is presented using the Heyd, Scuseria, and Ernzerhof hybrid functional (HSE06) to overcome the band gap problem. We have investigated the formation energies of intrinsic defects which include the Zn, Al, and O vacancy and the antisite defects: Zn at the Al site (ZnAl) and Al at the Zn site (AlZn). The antisite defect AlZn has the lowest formation energy and acts as a shallow donor, indicating possible n-type conductivity in ZnAl2O4 spinel by Al doping. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000318653300001 | Publication Date | 2013-05-08 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1098-0121;1550-235X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.836 | Times cited | 50 | Open Access | |
Notes | Iwt; Fwo | Approved | Most recent IF: 3.836; 2013 IF: 3.664 | ||
Call Number | UA @ lucian @ c:irua:108769 | Serial | 1219 | ||
Permanent link to this record | |||||
Author | Scalise, E.; Houssa, M.; Pourtois, G.; Afanas'ev, V.V.; Stesmans, A. | ||||
Title | First-principles study of strained 2D MoS2 | Type | A1 Journal article | ||
Year | 2014 | Publication | Physica. E: Low-dimensional systems and nanostructures | Abbreviated Journal | Physica E |
Volume | 56 | Issue | Pages | 416-421 | |
Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | The electronic and vibrational properties of 2D honeycomb structures of molybdenum disulfide (MoS2) subjected to strain have been investigated using first-principles calculations based on density functional theory. We have studied the evolution of the electronic properties of bulk and layered MoS2, going down from a few layers up to a mono-layer, and next investigated the effect of bi-axial strain on their electronic structure and vibrational frequencies. Both for tensile and compressive biaxial strains, the shrinking of the energy band-gap of MoS2 with increasing level of applied strain is observed and a transition limit of the system from semiconducting to metallic is predicted to occur for strains in the range of 8-10%. We also found a progressive downshift (upshift) of both the E-2g(1) and A(1g) Raman active modes with increasing level of applied tensile (compressive) strain. Interestingly, significant changes in the curvature of the conduction and valence band near their extrema upon the application of strain are also predicted, with correlated variations of the electron and hole effective masses. These changes present interesting possibilities for engineering the electronic properties of 2D structures of MoS2. (C) 2012 Elsevier B.V. All rights reserved. | ||||
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Corporate Author | Thesis | ||||
Publisher | North-Holland | Place of Publication | Amsterdam | Editor | |
Language | Wos | 000330815800070 | Publication Date | 2012-08-08 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1386-9477; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.221 | Times cited | 72 | Open Access | |
Notes | Approved | Most recent IF: 2.221; 2014 IF: 2.000 | |||
Call Number | UA @ lucian @ c:irua:115761 | Serial | 1220 | ||
Permanent link to this record | |||||
Author | Sarmadian, N.; Saniz, R.; Partoens, B.; Lamoen, D. | ||||
Title | First-principles study of the optoelectronic properties and photovoltaic absorber layer efficiency of Cu-based chalcogenides | Type | A1 Journal article | ||
Year | 2016 | Publication | Journal of applied physics | Abbreviated Journal | J Appl Phys |
Volume | 120 | Issue | 120 | Pages | 085707 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
Abstract | Cu-based chalcogenides are promising materials for thin-film solar cells with more than 20% measured cell efficiency. Using first-principles calculations based on density functional theory, the optoelectronic properties of a group of Cu-based chalcogenides Cu2-II-IV-VI4 is studied. They are then screened with the aim of identifying potential absorber materials for photovoltaic applications. The spectroscopic limited maximum efficiency (SLME) introduced by Yu and Zunger [Phys. Rev. Lett. 108, 068701 (2012)] is used as a metric for the screening. After constructing the currentvoltage curve, the SLME is calculated from the maximum power output. The role of the nature of the band gap, direct or indirect, and also of the absorptivity of the studied materials on the maximum theoretical power conversion efficiency is studied. Our results show that Cu2II-GeSe4 with II¼ Cd and Hg, and Cu2-II-SnS4 with II ¼ Cd, Hg, and Zn have a higher theoretical efficiency compared with the materials currently used as absorber layer. |
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000383913400074 | Publication Date | 2016-08-30 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0021-8979 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.068 | Times cited | 29 | Open Access | |
Notes | We acknowledge the financial support from the FWO-Vlaanderen through project G.0150.13N and a GOA fund from the University of Antwerp. 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), bothfunded by the FWO-Vlaanderen and the Flemish Government–department EWI. | Approved | Most recent IF: 2.068 | ||
Call Number | c:irua:135089 | Serial | 4113 | ||
Permanent link to this record | |||||
Author | Aierken, Y.; Leenaerts, O.; Peeters, F.M. | ||||
Title | First-principles study of the stability and edge stress of nitrogen-decorated graphene nanoribbons | Type | A1 Journal article | ||
Year | 2018 | Publication | Physical review B | Abbreviated Journal | Phys Rev B |
Volume | 97 | Issue | 23 | Pages | 235436 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | Edge functionalization of graphene nanoribbons with nitrogen atoms for various adatom configurations at armchair and zigzag edges are investigated. We provide comprehensive information on the electronic and magnetic properties and investigate the stability of the various systems. Two types of rippling of the nanoribbons, namely edge and bulk rippling depending on the sign of edge stress induced at the edge, are found. They are found to play the decisive role for the stability of the structures. We also propose a type of edge decoration in which every third nitrogen adatom at the zigzag edges is replaced by an oxygen atom. In this way, the electron count is compatible with a full aromatic structure, leading to additional stability and a disappearance of magnetism that is usually associated with zigzag nanoribbons. | ||||
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Corporate Author | Thesis | ||||
Publisher | American Physical Society | Place of Publication | New York, N.Y | Editor | |
Language | Wos | 000436192300006 | Publication Date | 2018-06-25 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2469-9969; 2469-9950 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.836 | Times cited | 1 | Open Access | |
Notes | ; This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO-Vl). 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. ; | Approved | Most recent IF: 3.836 | ||
Call Number | UA @ lucian @ c:irua:152478UA @ admin @ c:irua:152478 | Serial | 5104 | ||
Permanent link to this record | |||||
Author | Zhang, Z.; Partoens, B.; Chang, K.; Peeters, F.M. | ||||
Title | First-principles study of transition metal impurities in Si | Type | A1 Journal article | ||
Year | 2008 | Publication | Physical review : B : condensed matter and materials physics | Abbreviated Journal | Phys Rev B |
Volume | 77 | Issue | 15 | Pages | 155201,1-8 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | |||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | Lancaster, Pa | Editor | ||
Language | Wos | 000255457400057 | Publication Date | 2008-04-02 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1098-0121;1550-235X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.836 | Times cited | 72 | Open Access | |
Notes | Approved | Most recent IF: 3.836; 2008 IF: 3.322 | |||
Call Number | UA @ lucian @ c:irua:68846 | Serial | 1221 | ||
Permanent link to this record | |||||
Author | Clima, S.; Chen, Y.Y.; Chen, C.Y.; Goux, L.; Govoreanu, B.; Degraeve, R.; Fantini, A.; Jurczak, M.; Pourtois, G. | ||||
Title | First-principles thermodynamics and defect kinetics guidelines for engineering a tailored RRAM device | Type | A1 Journal article | ||
Year | 2016 | Publication | Journal of applied physics | Abbreviated Journal | J Appl Phys |
Volume | 119 | Issue | 119 | Pages | 225107 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | Resistive Random Access Memories are among the most promising candidates for the next generation of non-volatile memory. Transition metal oxides such as HfOx and TaOx attracted a lot of attention due to their CMOS compatibility. Furthermore, these materials do not require the inclusion of extrinsic conducting defects since their operation is based on intrinsic ones (oxygen vacancies). Using Density Functional Theory, we evaluated the thermodynamics of the defects formation and the kinetics of diffusion of the conducting species active in transition metal oxide RRAM materials. The gained insights based on the thermodynamics in the Top Electrode, Insulating Matrix and Bottom Electrode and at the interfaces are used to design a proper defect reservoir, which is needed for a low-energy reliable switching device. The defect reservoir has also a direct impact on the retention of the Low Resistance State due to the resulting thermodynamic driving forces. The kinetics of the diffusing conducting defects in the Insulating Matrix determine the switching dynamics and resistance retention. The interface at the Bottom Electrode has a significant impact on the low-current operation and long endurance of the memory cell. Our first-principles findings are confirmed by experimental measurements on fabricated RRAM devices. Published by AIP Publishing. | ||||
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Corporate Author | Thesis | ||||
Publisher | American Institute of Physics | Place of Publication | New York, N.Y. | Editor | |
Language | Wos | 000378925400035 | Publication Date | 2016-06-10 | |
Series Editor | Series Title | Abbreviated Series Title | |||
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 | 17 | Open Access | |
Notes | Approved | Most recent IF: 2.068 | |||
Call Number | UA @ lucian @ c:irua:134651 | Serial | 4181 | ||
Permanent link to this record | |||||
Author | Tanner, L.E.; Shapiro, S.M.; Krumhansl, J.A; Schryvers, D.; Noda, Y.; Yamada, Y.; Barsch, G.R.; Gooding, R.; Moss, S.C. | ||||
Title | Firsto order phase transformation in the Ni-Al system | Type | A3 Journal Article | ||
Year | 1992 | Publication | Metallurgy and Ceramics | Abbreviated Journal | |
Volume | Issue | Pages | |||
Keywords | A3 Journal Article; Electron Microscopy for Materials Science (EMAT) ; | ||||
Abstract | First-order displacive phase transformations in alloys and compounds are of high technological importance. We have studied this class of phase transformation in the high-temperature-stable Ni-Al f32(B2) phase as a function of composition, temperature, and stress using transmission electron microscopy and neutron scattering. The results show in detail the direct relationship between the unusually low energies of the transformation-related phonon modes and the development of pre-transformation microstructures (strain-embryos, etc.) via anharmonic coupling processes that ultimately lead to the nucleation and growth of the low-temperature martensitic phases. With these results, it is now possible to develop effective models for nonclassical heterogeneous nucleation of martensite transformations in bulk materials. This tills a critical gap and sets the stage for us to proceed in developing a more global understanding of condensed matter transformations including the coupling of displacive with replacive mechanisms. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | Publication Date | 0000-00-00 | ||
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | ISBN | Additional Links | |||
Impact Factor | Times cited | Open Access | |||
Notes | Approved | no | |||
Call Number | EMAT @ emat @ | Serial | 5053 | ||
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Author | Bertoni, G.; Verbeeck, J.; Brosens, F. | ||||
Title | Fitting the momentum dependent loss function in EELS | Type | A1 Journal article | ||
Year | 2011 | Publication | Microscopy research and technique | Abbreviated Journal | Microsc Res Techniq |
Volume | 74 | Issue | 3 | Pages | 212-218 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Theory of quantum systems and complex systems | ||||
Abstract | Momentum dependent inelastic plasmon scattering can be measured by electron energy loss in a transmission electron microscope. From energy filtered diffraction, the characteristic angle of scattering and the cutoff angle are measured, using a thin film of aluminum as a model test. Rather than deconvolving the data (as done in previous works), a fitting technique is used to extract the loss function from angular resolved spectra, starting from a simple model simulation. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | New York, N.Y. | Editor | ||
Language | Wos | 000288095200002 | Publication Date | 2010-07-06 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 1059-910X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 1.147 | Times cited | 6 | Open Access | |
Notes | Fwo; Esteem; Iap; Goa | Approved | Most recent IF: 1.147; 2011 IF: 1.792 | ||
Call Number | UA @ lucian @ c:irua:88782UA @ admin @ c:irua:88782 | Serial | 1222 | ||
Permanent link to this record | |||||
Author | Dehhaghi, S.; Choobchian, S.; Ghobadian, B.; Farhadian, H.; Viira, A.-H.; Stefanie, H.I.; Van Passel, S.; Azadi, H. | ||||
Title | Five-year development plans of renewable energy policies in Iran : a content analysis | Type | A1 Journal article | ||
Year | 2022 | Publication | Sustainability | Abbreviated Journal | Sustainability-Basel |
Volume | 14 | Issue | 3 | Pages | 1501 |
Keywords | A1 Journal article; Engineering sciences. Technology; Engineering Management (ENM) | ||||
Abstract | Renewable energy (RE) policies can play an effective role in the development of renewable resources. The main goal of this paper was to conduct a content analysis on RE development policies in Iran's five-year National Development Plan (NDP) by investigating upstream national documents. To achieve the goal, 29 upstream documents related to RE were identified and analyzed through a systematic literature review. Then, a qualitative content analysis was applied to analyze the documents. The results showed that Iran's current RE policies need to be reviewed, reformed, and strengthened. For example, lack of sufficient attention to renewable heat and fuel was one of the deficiencies of RE policies in Iran's five-year NDP. The decentralization of policymaking in the unified organization was also one of the weaknesses in the policymaking process of the RE. Iran can develop sustainable and clean RE policies by using sources such as solar, wind, geothermal, hydropower, wave, and tidal power. The paper concludes that, although RE policies have the potential for development in Iran due to environmental, social, and economic advantages, they could face some infrastructural, managerial, socio-cultural, and economic challenges. Accordingly, effective and innovative policymaking is required to meet such challenges. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000754912800001 | Publication Date | 2022-01-28 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2071-1050 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.9 | Times cited | Open Access | OpenAccess | |
Notes | Approved | Most recent IF: 3.9 | |||
Call Number | UA @ admin @ c:irua:186501 | Serial | 7358 | ||
Permanent link to this record | |||||
Author | Cheng, K.; Leys, M.; Degroote, S.; van Daele, B.; Boeykens, S.; Derluyn, J.; Germain, M.; Van Tendeloo, G.; Engelen, J.; Borghs, G. | ||||
Title | Flat GaN epitaxial layers grown on Si(111) by metalorganic vapor phase epitaxy using step-graded AlGaN intermediate layers | Type | A1 Journal article | ||
Year | 2006 | Publication | Journal of electronic materials | Abbreviated Journal | J Electron Mater |
Volume | 35 | Issue | 4 | Pages | 592-598 |
Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
Abstract | |||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Boston, Mass. | Editor | ||
Language | Wos | 000237101800016 | Publication Date | 2007-04-16 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0361-5235;1543-186X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 1.579 | Times cited | 102 | Open Access | |
Notes | Approved | Most recent IF: 1.579; 2006 IF: 1.504 | |||
Call Number | UA @ lucian @ c:irua:58238 | Serial | 1223 | ||
Permanent link to this record | |||||
Author | Conti, S.; Chaves, A.; Pandey, T.; Covaci, L.; Peeters, F.M.; Neilson, D.; Milošević, M.V. | ||||
Title | Flattening conduction and valence bands for interlayer excitons in a moire MoS₂/WSe₂ heterobilayer | Type | A1 Journal article | ||
Year | 2023 | Publication | Nanoscale | Abbreviated Journal | |
Volume | Issue | Pages | 1-11 | ||
Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
Abstract | We explore the flatness of conduction and valence bands of interlayer excitons in MoS2/WSe2 van der Waals heterobilayers, tuned by interlayer twist angle, pressure, and external electric field. We employ an efficient continuum model where the moire pattern from lattice mismatch and/or twisting is represented by an equivalent mesoscopic periodic potential. We demonstrate that the mismatch moire potential is too weak to produce significant flattening. Moreover, we draw attention to the fact that the quasi-particle effective masses around the Gamma-point and the band flattening are reduced with twisting. As an alternative approach, we show (i) that reducing the interlayer distance by uniform vertical pressure can significantly increase the effective mass of the moire hole, and (ii) that the moire depth and its band flattening effects are strongly enhanced by accessible electric gating fields perpendicular to the heterobilayer, with resulting electron and hole effective masses increased by more than an order of magnitude – leading to record-flat bands. These findings impose boundaries on the commonly generalized benefits of moire twistronics, while also revealing alternative feasible routes to achieve truly flat electron and hole bands to carry us to strongly correlated excitonic phenomena on demand. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 001047512300001 | Publication Date | 2023-07-25 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2040-3364; 2040-3372 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 6.7 | Times cited | 1 | Open Access | Not_Open_Access: Available from 25.01.2024 |
Notes | Approved | Most recent IF: 6.7; 2023 IF: 7.367 | |||
Call Number | UA @ admin @ c:irua:198290 | Serial | 8819 | ||
Permanent link to this record | |||||
Author | Borkowski, R.; Straub, M.; Ou, Y.; Lefevre, Y.; Jelić, Ž.L.; Lanneer, W.; Kaneda, N.; Mahadevan, A.; Hueckstaedt, V.; van Veen, D.; Houtsma, V.; Coomans, W.; Bonk, R.; Maes, J. | ||||
Title | FLCS-PON : a 100 Gbit/s flexible passive optical network: concepts and field trial | Type | A1 Journal article | ||
Year | 2021 | Publication | Journal Of Lightwave Technology | Abbreviated Journal | J Lightwave Technol |
Volume | 39 | Issue | 16 | Pages | 5314-5324 |
Keywords | A1 Journal article; Mass communications; Condensed Matter Theory (CMT) | ||||
Abstract | We demonstrate concepts and results of a field trial for a flexible-rate passive optical network (FLCS-PON), which delivers bitrates up to 100 Gbit/s and allows for adaptations in the transmission method to match the users' channel conditions and optimize throughput. FLCS-PON builds on top of the hardware ecosystem that will be developed for ITU-T 50 Gbit/s PON and employs three new ingredients: optical network unit (ONU) grouping, flexible modulation format, and flexible forward error correction (FEC) code rate. Together, these techniques take advantage of the optical distribution network (ODN) statistics to realize a system capable of more than twofold throughput increase compared to the upcoming 50 Gbit/s PON, but still able to support a full array of deployed fiber edge cases, which are problematic for legacy PONs. In this paper we explain the concepts behind enabling techniques of FLCS-PON. We then report on a field trial over a deployed fiber infrastructure, using a system consisting of one FLCS-PON OLT and two ONUs. We report both pre- and post-forward-error-correction (post-FEC) performance of our system, demonstrating achievable net bitrate over an operator's fiber infrastructure. We realize a downlink transmission at double the speed of ITU-T 50 Gbit/s PON for ONUs exhibiting lower optical path loss (OPL), while simultaneously continue to support ONUs at high OPLs. We additionally realize a record-high 31.5 dB loss budget for 100 Gbit/s transmission using a direct-detection ONU with an optical preamplifier. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000692209800017 | Publication Date | 2021-08-06 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0733-8724 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.671 | Times cited | Open Access | Not_Open_Access | |
Notes | Approved | Most recent IF: 3.671 | |||
Call Number | UA @ admin @ c:irua:181586 | Serial | 6995 | ||
Permanent link to this record | |||||
Author | Gomes, N.O.; Mendonça, C.D.; Machado, S.A.S.; Oliveira, O.N., Jr.; Raymundo-Pereira, P.A. | ||||
Title | Flexible and integrated dual carbon sensor for multiplexed detection of nonylphenol and paroxetine in tap water samples | Type | A1 Journal article | ||
Year | 2021 | Publication | Microchimica Acta | Abbreviated Journal | Microchim Acta |
Volume | 188 | Issue | 10 | Pages | 359 |
Keywords | A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab) | ||||
Abstract | Multiplex detection of emerging pollutants is essential to improve quality control of water treatment plants, which requires portable systems capable of real-time monitoring. In this paper we describe a flexible, dual electrochemical sensing device that detects nonylphenol and paroxetine in tap water samples. The platform contains two voltammetric sensors, with different working electrodes that were either pretreated or functionalized. Each working electrode was judiciously tailored to cover the concentration range of interest for nonylphenol and paroxetine, and square wave voltammetry was used for detection. An electrochemical pretreatment with sulfuric acid on the printed electrode enabled a selective detection of nonylphenol in 1.0-10 x 10(-6) mol L-1 range with a limit of detection of 8.0 x 10(-7) mol L-1. Paroxetine was detected in the same range with a limit of detection of 6.7 x 10(-7) mol L-1 using the printed electrode coated with a layer of carbon spherical shells. Simultaneous detection of the two analytes was achieved in tap water samples within 1 min, with no fouling and no interference effects. The long-term monitoring capability of the dual sensor was demonstrated in phosphate buffer for 45 days. This performance is statistically equivalent to that of high-performance liquid chromatography (HPLC) for water analysis. The dual-sensor platform is generic and may be extended to other water pollutants and clinical biomarkers in real-time monitoring of the environment and health conditions. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000702722700001 | Publication Date | 2021-10-01 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0026-3672; 1436-5073 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 4.58 | Times cited | Open Access | Not_Open_Access | |
Notes | Approved | Most recent IF: 4.58 | |||
Call Number | UA @ admin @ c:irua:182649 | Serial | 7973 | ||
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Author | Pandey, T.; Covaci, L.; Milošević, M.V.; Peeters, F.M. | ||||
Title | Flexoelectricity and transport properties of phosphorene nanoribbons under mechanical bending | Type | A1 Journal article | ||
Year | 2021 | Publication | Physical Review B | Abbreviated Journal | Phys Rev B |
Volume | 103 | Issue | 23 | Pages | 235406 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
Abstract | We examine from first principles the flexoelectric properties of phosphorene nanoribbons under mechanical bending along armchair and zigzag directions. In both cases we find that the radial polarization depends linearly on the strain gradient. The flexoelectricity along the armchair direction is over 40% larger than along the zigzag direction. The obtained flexoelectric coefficients of phosphorene are four orders of magnitude larger than those of graphene and comparable to transition metal dichalcogenides. Analysis of charge density shows that the flexoelectricity mainly arises from the pz orbitals of phosphorus atoms. The electron mobilities in bent phosphorene can be enhanced by over 60% along the armchair direction, which is significantly higher than previous reports of mobility tuned by uniaxial strain. Our results indicate phosphorene is a candidate for a two-dimensional material applicable in flexible-electronic devices. | ||||
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Corporate Author | Thesis | ||||
Publisher | Place of Publication | Editor | |||
Language | Wos | 000657129800006 | Publication Date | 2021-06-02 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 2469-9969; 2469-9950 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.836 | Times cited | 12 | Open Access | Not_Open_Access |
Notes | Approved | Most recent IF: 3.836 | |||
Call Number | UA @ admin @ c:irua:179109 | Serial | 6996 | ||
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