|
Records |
|
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 ![sorted by Abbreviated Journal field, ascending order (up)](img/sort_asc.gif) |
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. |
|
Address |
|
|
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 |
Titantah, J.T.; Lamoen, D.; Neyts, E.; Bogaerts, A. |
|
Title |
The effect of hydrogen on the electronic and bonding properties of amorphous carbon |
Type |
A1 Journal article |
|
Year |
2006 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal ![sorted by Abbreviated Journal field, ascending order (up)](img/sort_asc.gif) |
J Phys-Condens Mat |
|
Volume |
18 |
Issue |
48 |
Pages |
10803-10815 |
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
Abstract |
|
|
Address |
|
|
Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
London |
Editor |
|
|
Language |
|
Wos |
000242650600008 |
Publication Date |
2006-11-18 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
0953-8984;1361-648X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
2.649 |
Times cited |
13 |
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: 2.649; 2006 IF: 2.038 |
|
Call Number |
UA @ lucian @ c:irua:60468 |
Serial |
816 |
Permanent link to this record |
|
|
|
|
Author |
Titantah, J.T.; Lamoen, D. |
|
Title |
The effect of temperature on the structural, electronic and optical properties of sp3-rich amorphous carbon |
Type |
A1 Journal article |
|
Year |
2008 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal ![sorted by Abbreviated Journal field, ascending order (up)](img/sort_asc.gif) |
J Phys-Condens Mat |
|
Volume |
20 |
Issue |
3 |
Pages |
035216,1-6 |
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
Abstract |
The effect of temperature on the structural, electronic and optical properties of dense tetrahedral amorphous carbon made of similar to 80% sp(3)-bonded atoms is investigated using a combination of the classical Monte Carlo technique and density functional theory. A structural transformation accompanied by a slight decrease of the sp(3) fraction is evidenced above a temperature of about 600 degrees C. A structural analysis in combination with energy-loss near-edge structure calculations shows that beyond this temperature, the sp(2)-bonded C sites arrange themselves so as to enhance the conjugation of the p electrons. The Tauc optical band gap deduced from the calculated dielectric function shows major changes beyond this temperature in accordance with experimental results. Energy-loss near-edge structure and band gap calculations additionally reveal a massive destabilization of the of sp(3) bonding phase in favour of sp(2) bonding at a temperature of about 1300 degrees C which agrees very well with the reported value of 1100 degrees C. |
|
Address |
|
|
Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
London |
Editor |
|
|
Language |
|
Wos |
000252922900026 |
Publication Date |
2007-12-28 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
0953-8984;1361-648X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
2.649 |
Times cited |
11 |
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: 2.649; 2008 IF: 1.900 |
|
Call Number |
UA @ lucian @ c:irua:67461 |
Serial |
840 |
Permanent link to this record |
|
|
|
|
Author |
Dixit, H.; Saniz, R.; Cottenier, S.; Lamoen, D.; Partoens, B. |
|
Title |
Electronic structure of transparent oxides with the Tran-Blaha modified Becke-Johnson potential |
Type |
A1 Journal article |
|
Year |
2012 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal ![sorted by Abbreviated Journal field, ascending order (up)](img/sort_asc.gif) |
J Phys-Condens Mat |
|
Volume |
24 |
Issue |
20 |
Pages |
205503-205503,9 |
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
|
Abstract |
We present electronic band structures of transparent oxides calculated using the Tran-Blaha modified Becke-Johnson (TB-mBJ) potential. We studied the basic n-type conducting binary oxides In2O3, ZnO, CdO and SnO2 along with the p-type conducting ternary oxides delafossite CuXO2 (X = Al, Ga, In) and spinel ZnX2O4 (X = Co, Rh, Ir). The results are presented for calculated band gaps and effective electron masses. We discuss the improvements in the band gap determination using TB-mBJ compared to the standard generalized gradient approximation (GGA) in density functional theory (DFT) and also compare the electronic band structure with available results from the quasiparticle GW method. It is shown that the calculated band gaps compare well with the experimental and GW results, although the electron effective mass is generally overestimated. |
|
Address |
|
|
Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
London |
Editor |
|
|
Language |
|
Wos |
000303507100009 |
Publication Date |
2012-04-27 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
0953-8984;1361-648X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
2.649 |
Times cited |
113 |
Open Access |
|
|
Notes |
Iwt; Fwo |
Approved |
Most recent IF: 2.649; 2012 IF: 2.355 |
|
Call Number |
UA @ lucian @ c:irua:98222 |
Serial |
1017 |
Permanent link to this record |
|
|
|
|
Author |
Dabaghmanesh, S.; Saniz, R.; Amini, M.N.; Lamoen, D.; Partoens, B. |
|
Title |
Perovskite transparent conducting oxides : an ab initio study |
Type |
A1 Journal article |
|
Year |
2013 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal ![sorted by Abbreviated Journal field, ascending order (up)](img/sort_asc.gif) |
J Phys-Condens Mat |
|
Volume |
25 |
Issue |
41 |
Pages |
415503 |
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
Abstract |
We present an ab initio study of the electronic structure and of the formation energies of various point defects in BaSnO3 and SrGeO3. We show that La and Y impurities substituting Ba or Sr are shallow donors with a preferred 1 + charge state. These defects have a low formation energy within all the suitable equilibrium growth conditions considered. Oxygen vacancies behave as shallow donors as well, preferring the 2 + charge state. Their formation energies, however, are higher in most growth conditions, indicating a limited contribution to conductivity. The calculated electron effective mass in BaSnO3, with a value of 0.21 me, and the very high mobility reported recently in La-doped BaSnO3 single-crystals, suggest that remarkably low scattering rates can be achieved in the latter. In the case of SrGeO3, our results point to carrier density and mobility values in the low range for typical polycrystalline TCOs, in line with experiment. |
|
Address |
|
|
Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
London |
Editor |
|
|
Language |
|
Wos |
000324920400011 |
Publication Date |
2013-09-24 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
0953-8984;1361-648X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
2.649 |
Times cited |
17 |
Open Access |
|
|
Notes |
FWO;Hercules |
Approved |
Most recent IF: 2.649; 2013 IF: 2.223 |
|
Call Number |
UA @ lucian @ c:irua:110495 |
Serial |
2574 |
Permanent link to this record |
|
|
|
|
Author |
Dixit, H.; Lamoen, D.; Partoens, B. |
|
Title |
Quasiparticle band structure of rocksalt-CdO determined using maximally localized Wannier functions |
Type |
A1 Journal article |
|
Year |
2013 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal ![sorted by Abbreviated Journal field, ascending order (up)](img/sort_asc.gif) |
J Phys-Condens Mat |
|
Volume |
25 |
Issue |
3 |
Pages |
035501-35505 |
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
|
Abstract |
CdO in the rocksalt structure is an indirect band gap semiconductor. Thus, in order to determine its band gap one needs to calculate the complete band structure. However, in practice, the exact evaluation of the quasiparticle band structure for the large number of k-points which constitute the different symmetry lines in the Brillouin zone can be an extremely demanding task compared to the standard density functional theory (DFT) calculation. In this paper we report the full quasiparticle band structure of CdO using a plane-wave pseudopotential approach. In order to reduce the computational effort and time, we make use of maximally localized Wannier functions (MLWFs). The MLWFs offer a highly accurate method for interpolation of the DFT or GW band structure from a coarse k-point mesh in the irreducible Brillouin zone, resulting in a much reduced computational effort. The present paper discusses the technical details of the scheme along with the results obtained for the quasiparticle band gap and the electron effective mass. |
|
Address |
|
|
Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
London |
Editor |
|
|
Language |
|
Wos |
000313100500010 |
Publication Date |
2012-12-12 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
0953-8984;1361-648X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
2.649 |
Times cited |
7 |
Open Access |
|
|
Notes |
Fwo |
Approved |
Most recent IF: 2.649; 2013 IF: 2.223 |
|
Call Number |
UA @ lucian @ c:irua:105296 |
Serial |
2801 |
Permanent link to this record |
|
|
|
|
Author |
Dixit, H.; Saniz, R.; Lamoen, D.; Partoens, B. |
|
Title |
The quasiparticle band structure of zincblende and rocksalt ZnO |
Type |
A1 Journal article |
|
Year |
2010 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal ![sorted by Abbreviated Journal field, ascending order (up)](img/sort_asc.gif) |
J Phys-Condens Mat |
|
Volume |
22 |
Issue |
12 |
Pages |
125505,1-125505,7 |
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
|
Abstract |
We present the quasiparticle band structure of ZnO in its zincblende (ZB) and rocksalt (RS) phases at the Γ point, calculated within the GW approximation. The effect of the pd hybridization on the quasiparticle corrections to the band gap is discussed. We compare three systems, ZB-ZnO which shows strong pd hybridization and has a direct band gap, RS-ZnO which is also hybridized but includes inversion symmetry and therefore has an indirect band gap, and ZB-ZnS which shows a weaker hybridization due to a change of the chemical species from oxygen to sulfur. The quasiparticle corrections are calculated with different numbers of valence electrons in the Zn pseudopotential. We find that the Zn20 + pseudopotential is essential for the adequate treatment of the exchange interaction in the self-energy. The calculated GW band gaps are 2.47 eV and 4.27 eV respectively, for the ZB and RS phases. The ZB-ZnO band gap is underestimated compared to the experimental value of 3.27 by ~ 0.8 eV. The RS-ZnO band gap compares well with the experimental value of 4.5 eV. The underestimation for ZB-ZnO is correlated with the strong pd hybridization. The GW band gap for ZnS is 3.57 eV, compared to the experimental value of 3.8 eV. |
|
Address |
|
|
Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
London |
Editor |
|
|
Language |
|
Wos |
000275496600010 |
Publication Date |
2010-03-13 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
0953-8984;1361-648X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
2.649 |
Times cited |
53 |
Open Access |
|
|
Notes |
Iwt; Fwo; Bof-Nio |
Approved |
Most recent IF: 2.649; 2010 IF: 2.332 |
|
Call Number |
UA @ lucian @ c:irua:81531 |
Serial |
2802 |
Permanent link to this record |
|
|
|
|
Author |
Soldatov, A.V.; Lamoen, D.; Konstantinović, M.J.; van den Berghe, S.; Scheinost, A.C.; Verwerft, M. |
|
Title |
Local structure and oxidation state of uranium in some ternary oxides: X-ray absorption analysis |
Type |
A1 Journal article |
|
Year |
2007 |
Publication |
Journal Of Solid State Chemistry |
Abbreviated Journal ![sorted by Abbreviated Journal field, ascending order (up)](img/sort_asc.gif) |
J Solid State Chem |
|
Volume |
180 |
Issue |
1 |
Pages |
54-61 |
|
Keywords |
A1 Journal article; Electron Microscopy for Materials Science (EMAT); |
|
Abstract |
|
|
Address |
|
|
Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
London |
Editor |
|
|
Language |
|
Wos |
000243951900008 |
Publication Date |
2006-09-19 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
0022-4596; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
2.299 |
Times cited |
60 |
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: 2.299; 2007 IF: 2.149 |
|
Call Number |
UA @ lucian @ c:irua:61579 |
Serial |
1831 |
Permanent link to this record |
|
|
|
|
Author |
Tirry, W.; Schryvers, D.; Jorissen, K.; Lamoen, D. |
|
Title |
Quantitative determination of the crystal structure of Ni4Ti3 precipitates |
Type |
A1 Journal article |
|
Year |
2006 |
Publication |
Materials science and engineering: part A: structural materials: properties, microstructure and processing |
Abbreviated Journal ![sorted by Abbreviated Journal field, ascending order (up)](img/sort_asc.gif) |
Mat Sci Eng A-Struct |
|
Volume |
438 |
Issue |
|
Pages |
517-520 |
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
Abstract |
|
|
Address |
|
|
Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
Lausanne |
Editor |
|
|
Language |
|
Wos |
000242900900112 |
Publication Date |
2006-07-12 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
0921-5093; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
3.094 |
Times cited |
7 |
Open Access |
|
|
Notes |
Mrtn-Ct-2004-505226 |
Approved |
Most recent IF: 3.094; 2006 IF: 1.490 |
|
Call Number |
UA @ lucian @ c:irua:61577 |
Serial |
2752 |
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 ![sorted by Abbreviated Journal field, ascending order (up)](img/sort_asc.gif) |
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. |
|
Address |
|
|
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 |
Turner, S.; Lu, Y.-G.; Janssens, S.D.; da Pieve, F.; Lamoen, D.; Verbeeck, J.; Haenen, K.; Wagner, P.; Van Tendeloo, G. |
|
Title |
Local boron environment in B-doped nanocrystalline diamond films |
Type |
A1 Journal article |
|
Year |
2012 |
Publication |
Nanoscale |
Abbreviated Journal ![sorted by Abbreviated Journal field, ascending order (up)](img/sort_asc.gif) |
Nanoscale |
|
Volume |
4 |
Issue |
19 |
Pages |
5960-5964 |
|
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
|
Abstract |
Thin films of heavily B-doped nanocrystalline diamond (B:NCD) have been investigated by a combination of high resolution annular dark field scanning transmission electron microscopy and spatially resolved electron energy-loss spectroscopy performed on a state-of-the-art aberration corrected instrument to determine the B concentration, distribution and the local B environment. Concentrations of [similar]1 to 3 at.% of boron are found to be embedded within individual grains. Even though most NCD grains are surrounded by a thin amorphous shell, elemental mapping of the B and C signal shows no preferential embedding of B in these amorphous shells or in grain boundaries between the NCD grains, in contrast with earlier work on more macroscopic superconducting polycrystalline B-doped diamond films. Detailed inspection of the fine structure of the boron K-edge and comparison with density functional theory calculated fine structure energy-loss near-edge structure signatures confirms that the B atoms present in the diamond grains are substitutional atoms embedded tetrahedrally into the diamond lattice. |
|
Address |
|
|
Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
Cambridge |
Editor |
|
|
Language |
|
Wos |
000308705900026 |
Publication Date |
2012-08-09 |
|
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 |
7.367 |
Times cited |
39 |
Open Access |
|
|
Notes |
FWO G056810N; GOA XANES meets ELNES; 246791 COUNTATOMS; Hercules; 262348 ESMI; Methusalem Nano |
Approved |
Most recent IF: 7.367; 2012 IF: 6.233 |
|
Call Number |
UA @ lucian @ c:irua:101227UA @ admin @ c:irua:101227 |
Serial |
1825 |
Permanent link to this record |
|
|
|
|
Author |
Willhammar, T.; Sentosun, K.; Mourdikoudis, S.; Goris, B.; Kurttepeli, M.; Bercx, M.; Lamoen, D.; Partoens, B.; Pastoriza-Santos, I.; Pérez-Juste, J.; Liz-Marzán, L.M.; Bals, S.; Van Tendeloo, G. |
|
Title |
Structure and vacancy distribution in copper telluride nanoparticles influence plasmonic activity in the near-infrared |
Type |
A1 Journal article |
|
Year |
2017 |
Publication |
Nature communications |
Abbreviated Journal ![sorted by Abbreviated Journal field, ascending order (up)](img/sort_asc.gif) |
Nat Commun |
|
Volume |
8 |
Issue |
8 |
Pages |
14925 |
|
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
|
Abstract |
Copper chalcogenides find applications in different domains including photonics, photothermal therapy and photovoltaics. CuTe nanocrystals have been proposed as an alternative to noble metal particles for plasmonics. Although it is known that deviations from stoichiometry are a prerequisite for plasmonic activity in the near-infrared, an accurate description of the material and its (optical) properties is hindered by an insufficient understanding of the atomic structure and the influence of defects, especially for materials in their nanocrystalline form. We demonstrate that the structure of Cu1.5±xTe nanocrystals canbe determined using electron diffraction tomography. Real-space high-resolution electron tomography directly reveals the three-dimensional distribution of vacancies in the structure. Through first-principles density functional theory, we furthermore demonstrate that the influence of these vacancies on the optical properties of the nanocrystals is determined. Since our methodology is applicable to a variety of crystalline nanostructured materials, it is expected to provide unique insights concerning structure–property correlations. |
|
Address |
|
|
Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
Language |
|
Wos |
000397799700001 |
Publication Date |
2017-03-30 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
2041-1723 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
12.124 |
Times cited |
37 |
Open Access |
OpenAccess |
|
Notes |
The work was financially supported by the European Research Council through an ERC Starting Grant (#335078-COLOURATOMS). T.W. acknowledges the Swedish Research Council for an international postdoc grant. We acknowledge financial support of FWO-Vlaanderen through project G.0216.14N, G.0369.15N and a postdoctoral research grant to B.G. 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. The work was further supported by the Spanish MINECO (MAT2013-45168-R). S.M. thanks the Action ooSupporting Postdoctoral Researchers44 of the Operational Program ‘Education and Lifelong Learning’ (Action’s Beneficiary: General Secretariat for Research and Technology of Greece), which was co-financed by the European Social Fund (ESF) and the Greek State. (ROMEO:green; preprint:; postprint:can ; pdfversion:can); ECAS_Sara |
Approved |
Most recent IF: 12.124 |
|
Call Number |
EMAT @ emat @ c:irua:142203UA @ admin @ c:irua:142203 |
Serial |
4538 |
Permanent link to this record |
|
|
|
|
Author |
Dixit, H.; Tandon, N.; Cottenier, S.; Saniz, R.; Lamoen, D.; Partoens, B.; van Speybroeck, V.; Waroquier, M. |
|
Title |
Electronic structure and band gap of zinc spinel oxides beyond LDA : ZnAl2O4, ZnGa2O4 and ZnIn2O4 |
Type |
A1 Journal article |
|
Year |
2011 |
Publication |
New journal of physics |
Abbreviated Journal ![sorted by Abbreviated Journal field, ascending order (up)](img/sort_asc.gif) |
New J Phys |
|
Volume |
13 |
Issue |
6 |
Pages |
063002-063002,11 |
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
|
Abstract |
We examine the electronic structure of the family of ternary zinc spinel oxides ZnX2O4 (X=Al, Ga and In). The band gap of ZnAl2O4 calculated using density functional theory (DFT) is 4.25 eV and is overestimated compared with the experimental value of 3.83.9 eV. The DFT band gap of ZnGa2O4 is 2.82 eV and is underestimated compared with the experimental value of 4.45.0 eV. Since DFT typically underestimates the band gap in the oxide system, the experimental measurements for ZnAl2O4 probably require a correction. We use two first-principles techniques capable of describing accurately the excited states of semiconductors, namely the GW approximation and the modified BeckeJohnson (MBJ) potential approximation, to calculate the band gap of ZnX2O4. The GW and MBJ band gaps are in good agreement with each other. In the case of ZnAl2O4, the predicted band gap values are >6 eV, i.e. ~2 eV larger than the only reported experimental value. We expect future experimental work to confirm our results. Our calculations of the electron effective masses and the second band gap indicate that these compounds are very good candidates to act as transparent conducting host materials. |
|
Address |
|
|
Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
Bristol |
Editor |
|
|
Language |
|
Wos |
000292137500002 |
Publication Date |
2011-06-03 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
1367-2630; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
3.786 |
Times cited |
98 |
Open Access |
|
|
Notes |
Iwt; Fwo; Bof-Noi |
Approved |
Most recent IF: 3.786; 2011 IF: 4.177 |
|
Call Number |
UA @ lucian @ c:irua:89555 |
Serial |
1008 |
Permanent link to this record |
|
|
|
|
Author |
Soldatov, A.; Yalovega, G.; Smolentsev, G.; Kravtsova, A.; Lamoen, D.; Balasubramanian, C.; Marcelli, A.; Cinque, G.; Bellucci, S. |
|
Title |
ALN nanoparticles XANES analysis: local atomic and electronic structure |
Type |
A1 Journal article |
|
Year |
2007 |
Publication |
Nuclear Instruments & Methods In Physics Research Section A-Accelerators Spectrometers Detectors And Associated Equipment |
Abbreviated Journal ![sorted by Abbreviated Journal field, ascending order (up)](img/sort_asc.gif) |
Nucl Instrum Meth A |
|
Volume |
575 |
Issue |
1/2 |
Pages |
85-87 |
|
Keywords |
A1 Journal article; Electron Microscopy for Materials Science (EMAT); |
|
Abstract |
|
|
Address |
|
|
Corporate Author |
|
Thesis |
|
|
Publisher |
Elsevier |
Place of Publication |
Amsterdam |
Editor |
|
|
Language |
|
Wos |
000247146600021 |
Publication Date |
2007-01-18 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
0168-9002; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
1.362 |
Times cited |
3 |
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: 1.362; 2007 IF: 1.114 |
|
Call Number |
UA @ lucian @ c:irua:64755 |
Serial |
89 |
Permanent link to this record |
|
|
|
|
Author |
Lamoen, D.; Michel, K.H. |
|
Title |
Coupling of orientational and translational modes in solid C60 and C70 |
Type |
A1 Journal article |
|
Year |
1999 |
Publication |
Phase transitions |
Abbreviated Journal ![sorted by Abbreviated Journal field, ascending order (up)](img/sort_asc.gif) |
Phase Transit |
|
Volume |
67 |
Issue |
|
Pages |
789 |
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
Abstract |
|
|
Address |
|
|
Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
New York |
Editor |
|
|
Language |
|
Wos |
000079806300017 |
Publication Date |
2007-07-08 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
0141-1594;1029-0338; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
1.06 |
Times cited |
2 |
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: 1.06; 1999 IF: 0.622 |
|
Call Number |
UA @ lucian @ c:irua:27830 |
Serial |
537 |
Permanent link to this record |
|
|
|
|
Author |
Sarmadian, N.; Saniz, R.; Partoens, B.; Lamoen, D.; Volety, K.; Huyberechts, G.; Paul, J. |
|
Title |
High throughput first-principles calculations of bixbyite oxides for TCO applications |
Type |
A1 Journal article |
|
Year |
2014 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal ![sorted by Abbreviated Journal field, ascending order (up)](img/sort_asc.gif) |
Phys Chem Chem Phys |
|
Volume |
16 |
Issue |
33 |
Pages |
17724-17733 |
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
|
Abstract |
We present a high-throughput computing scheme based on density functional theory (DFT) to generate a class of oxides and screen them with the aim of identifying those that might be electronically appropriate for transparent conducting oxide (TCO) applications. The screening criteria used are a minimum band gap to ensure sufficient transparency, a band edge alignment consistent with easy n- or p-type dopability, and a minimum thermodynamic phase stability to be experimentally synthesizable. Following this scheme we screened 23 binary and 1518 ternary bixbyite oxides in order to identify promising candidates, which can then be a subject of an in-depth study. The results for the known TCOs are in good agreement with the reported data in the literature. We suggest a list of several new potential TCOs, including both n- and p-type compounds. |
|
Address |
|
|
Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
Cambridge |
Editor |
|
|
Language |
|
Wos |
000341064800041 |
Publication Date |
2014-07-07 |
|
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 |
23 |
Open Access |
|
|
Notes |
; We gratefully acknowledge financial support from the IWT-Vlaanderen through the ISIMADE project (IWT-n 080023), the FWO-Vlaanderen through project G.0150.13 and a GOA fund from the University of Antwerp. This work was carried out using the 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 (EWI Department). ; |
Approved |
Most recent IF: 4.123; 2014 IF: 4.493 |
|
Call Number |
UA @ lucian @ c:irua:118263 |
Serial |
1469 |
Permanent link to this record |
|
|
|
|
Author |
Bekaert, J.; Saniz, R.; Partoens, B.; Lamoen, D. |
|
Title |
Native point defects in CuIn1-xGaxSe2 : hybrid density functional calculations predict the origin of p- and n-type conductivity |
Type |
A1 Journal article |
|
Year |
2014 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal ![sorted by Abbreviated Journal field, ascending order (up)](img/sort_asc.gif) |
Phys Chem Chem Phys |
|
Volume |
16 |
Issue |
40 |
Pages |
22299-22308 |
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
|
Abstract |
We have performed a first-principles study of the p- and n-type conductivity in CuIn1−xGaxSe2 due to native point defects, based on the HSE06 hybrid functional. Band alignment shows that the band gap becomes larger with x due to the increasing conduction band minimum, rendering it hard to establish n-type conductivity in CuGaSe2. From the defect formation energies, we find that In/GaCu is a shallow donor, while VCu, VIn/Ga and CuIn/Ga act as shallow acceptors. Using the total charge neutrality of ionized defects and intrinsic charge carriers to determine the Fermi level, we show that under In-rich growth conditions InCu causes strongly n-type conductivity in CuInSe2. Under increasingly In-poor growth conditions, the conductivity type in CuInSe2 alters to p-type and compensation of the acceptors by InCu reduces, as also observed in photoluminescence experiments. In CuGaSe2, the native acceptors pin the Fermi level far away from the conduction band minimum, thus inhibiting n-type conductivity. On the other hand, CuGaSe2 shows strong p-type conductivity under a wide range of Ga-poor growth conditions. Maximal p-type conductivity in CuIn1−xGaxSe2 is reached under In/Ga-poor growth conditions, in agreement with charge concentration measurements on samples with In/Ga-poor stoichiometry, and is primarily due to the dominant acceptor CuIn/Ga. |
|
Address |
|
|
Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
Cambridge |
Editor |
|
|
Language |
|
Wos |
000343072800042 |
Publication Date |
2014-09-05 |
|
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 |
43 |
Open Access |
|
|
Notes |
; We gratefully acknowledge financial support from the science fund FWO-Flanders through project G.0150.13. The first-principles calculations have been carried out on the HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Centre (VSC), supported financially by the Hercules foundation and the Flemish Government (EWI Department). We also like to thank Prof. S. Siebentritt of the University of Luxembourg for a presentation of her work on GIGS during a visit to our research group and for helpful discussions of our results. ; |
Approved |
Most recent IF: 4.123; 2014 IF: 4.493 |
|
Call Number |
UA @ lucian @ c:irua:120465 |
Serial |
2284 |
Permanent link to this record |
|
|
|
|
Author |
Amini, M.N.; Dixit, H.; Saniz, R.; Lamoen, D.; Partoens, B. |
|
Title |
The origin of p-type conductivity in ZnM2O4 (M = Co, Rh, Ir) spinels |
Type |
A1 Journal article |
|
Year |
2014 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal ![sorted by Abbreviated Journal field, ascending order (up)](img/sort_asc.gif) |
Phys Chem Chem Phys |
|
Volume |
16 |
Issue |
6 |
Pages |
2588-2596 |
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
|
Abstract |
ZnM2O4 (M = Co, Rh, Ir) spinels are considered as a class of potential p-type transparent conducting oxides (TCOs). We report the formation energy of acceptor-like defects using first principles calculations with an advanced hybrid exchange-correlation functional (HSE06) within density functional theory (DFT). Due to the discrepancies between the theoretically obtained band gaps with this hybrid functional and the – scattered – experimental results, we also perform GW calculations to support the validity of the description of these spinels with the HSE06 functional. The considered defects are the cation vacancy and antisite defects, which are supposed to be the leading source of disorder in the spinel structures. We also discuss the band alignments in these spinels. The calculated formation energies indicate that the antisite defects ZnM (Zn replacing M, M = Co, Rh, Ir) and VZn act as shallow acceptors in ZnCo2O4, ZnRh2O4 and ZnIr2O4, which explains the experimentally observed p-type conductivity in those systems. Moreover, our systematic study indicates that the ZnIr antisite defect has the lowest formation energy in the group and it corroborates the highest p-type conductivity reported for ZnIr2O4 among the group of ZnM2O4 spinels. To gain further insight into factors affecting the p-type conductivity, we have also investigated the formation of localized small polarons by calculating the self-trapping energy of the holes. |
|
Address |
|
|
Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
Cambridge |
Editor |
|
|
Language |
|
Wos |
000329926700040 |
Publication Date |
2013-12-03 |
|
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 |
47 |
Open Access |
|
|
Notes |
Fwo; Goa; Hercules |
Approved |
Most recent IF: 4.123; 2014 IF: 4.493 |
|
Call Number |
UA @ lucian @ c:irua:114829 |
Serial |
2525 |
Permanent link to this record |
|
|
|
|
Author |
Amini, M.N.; Saniz, R.; Lamoen, D.; Partoens, B. |
|
Title |
The role of the VZn-NO-H complex in the p-type conductivity in ZnO |
Type |
A1 Journal article |
|
Year |
2015 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal ![sorted by Abbreviated Journal field, ascending order (up)](img/sort_asc.gif) |
Phys Chem Chem Phys |
|
Volume |
17 |
Issue |
17 |
Pages |
5485-5489 |
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
|
Abstract |
Past research efforts aiming at obtaining stable p-type ZnO have been based on complexes involving nitrogen doping. A recent experiment by (J. G. Reynolds et al., Appl. Phys. Lett., 2013, 102, 152114) demonstrated a significant ([similar]1018 cm−3) p-type behavior in N-doped ZnO films after appropriate annealing. The p-type conductivity was attributed to a VZnNOH shallow acceptor complex, formed by a Zn vacancy (VZn), N substituting O (NO), and H interstitial (Hi). We present here a first-principles hybrid functional study of this complex compared to the one without hydrogen. Our results confirm that the VZnNOH complex acts as an acceptor in ZnO. We find that H plays an important role, because it lowers the formation energy of the complex with respect to VZnNO, a complex known to exhibit (unstable) p-type behavior. However, this additional H atom also occupies the hole level at the origin of the shallow behavior of VZnNO, leaving only two states empty higher in the band gap and making the VZnNOH complex a deep acceptor. Therefore, we conclude that the cause of the observed p-type conductivity in experiment is not the presence of the VZnNOH complex, but probably the formation of the VZnNO complex during the annealing process. |
|
Address |
|
|
Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
Cambridge |
Editor |
|
|
Language |
|
Wos |
000349616400080 |
Publication Date |
2015-01-20 |
|
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 |
20 |
Open Access |
|
|
Notes |
FWO G021614N; FWO G015013; FWO G018914N; GOA; Hercules |
Approved |
Most recent IF: 4.123; 2015 IF: 4.493 |
|
Call Number |
c:irua:123218 |
Serial |
3592 |
Permanent link to this record |
|
|
|
|
Author |
Bercx, M.; Sarmadian, N.; Saniz, R.; Partoens, B.; Lamoen, D. |
|
Title |
First-principles analysis of the spectroscopic limited maximum efficiency of photovoltaic absorber layers for CuAu-like chalcogenides and silicon |
Type |
A1 Journal article |
|
Year |
2016 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal ![sorted by Abbreviated Journal field, ascending order (up)](img/sort_asc.gif) |
Phys Chem Chem Phys |
|
Volume |
18 |
Issue |
18 |
Pages |
20542-20549 |
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
|
Abstract |
Chalcopyrite semiconductors are of considerable interest for application as absorber layers in thin-film photovoltaic cells. When growing films of these compounds, however, they are often found to contain CuAu-like domains, a metastable phase of chalcopyrite. It has been reported that for CuInS2, the presence of the CuAu-like phase improves the short circuit current of the chalcopyrite-based photovoltaic cell. We investigate the thermodynamic stability of both phases for a selected list of I-III-VI2 materials using a first-principles density functional theory approach. For the CuIn-VI2 compounds, the difference in formation energy between the chalcopyrite and CuAu-like phase is found to be close to 2 meV per atom, indicating a high likelihood of the presence of CuAu-like domains. Next, we calculate the spectroscopic limited maximum efficiency (SLME) of the CuAu-like phase and compare the results with those of the corresponding chalcopyrite phase. We identify several candidates with a high efficiency, such as CuAu-like CuInS2, for which we obtain an SLME of 29% at a thickness of 500 nm. We observe that the SLME can have values above the Shockley-Queisser (SQ) limit, and show that this can occur because the SQ limit assumes the absorptivity to be a step function, thus overestimating the radiative recombination in the detailed balance approach. This means that it is possible to find higher theoretical efficiencies within this framework simply by calculating the J-V characteristic with an absorption spectrum. Finally, we expand our SLME analysis to indirect band gap absorbers by studying silicon, and find that the SLME quickly overestimates the reverse saturation current of indirect band gap materials, drastically lowering their calculated efficiency. |
|
Address |
EMAT & CMT groups, Department of Physics, University of Antwerp, Campus Groenenborger, Groenenborgerlaan 171, 2020 Antwerp, Belgium. marnik.bercx@uantwerpen.be |
|
Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
Language |
English |
Wos |
000381428600058 |
Publication Date |
2016-07-08 |
|
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 |
34 |
Open Access |
|
|
Notes |
We acknowledge financial support of FWO-Vlaanderen through projects G.0150.13N and G.0216.14N and ERA-NET RUS Plus/FWO, Grant G0D6515N. 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 FWOVlaanderen. |
Approved |
Most recent IF: 4.123 |
|
Call Number |
c:irua:135091 |
Serial |
4112 |
Permanent link to this record |
|
|
|
|
Author |
Matsubara, M.; Saniz, R.; Partoens, B.; Lamoen, D. |
|
Title |
Doping anatase TiO2with group V-b and VI-b transition metal atoms: a hybrid functional first-principles study |
Type |
A1 Journal article |
|
Year |
2017 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal ![sorted by Abbreviated Journal field, ascending order (up)](img/sort_asc.gif) |
Phys Chem Chem Phys |
|
Volume |
19 |
Issue |
19 |
Pages |
1945-1952 |
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
|
Abstract |
We investigate the role of transition metal atoms of group V-b (V, Nb, Ta) and VI-b (Cr, Mo, W) as n- or p-type dopants in anatase TiO$2$ using thermodynamic
principles and density functional theory with the Heyd-Scuseria-Ernzerhof HSE06 hybrid functional. The HSE06 functional provides a realistic value for the band gap, which ensures a correct classification of dopants as shallow or deep donors or acceptors. Defect formation energies and thermodynamic transition levels are calculated taking into account the constraints imposed by the stability of TiO$2$ and the solubility limit of the impurities.
Nb, Ta, W and Mo are identified as shallow donors. Although W provides two electrons, Nb and Ta show a considerable lower formation energy, in particular under O-poor conditions. Mo donates in principle one electron, but under specific conditions can turn into a double donor. V impurities are deep donors and Cr
shows up as an amphoteric defect, thereby acting as an electron trapping center in n-type TiO$_2$ especially under O-rich conditions. A comparison with the available experimental data yields excellent agreement. |
|
Address |
|
|
Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
Language |
|
Wos |
000394426400027 |
Publication Date |
2016-12-12 |
|
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 |
19 |
Open Access |
OpenAccess |
|
Notes |
We gratefully acknowledge financial support from the IWTVlaanderenthrough projects G.0191.08 and G.0150.13, and the BOF-NOI of the University of Antwerp. This work was carried out using the HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center VSC, which is funded by the Hercules foundation. M. M. acknowledges financial support from the GOA project ‘‘XANES meets ELNES’’ of the University of Antwerp. |
Approved |
Most recent IF: 4.123 |
|
Call Number |
EMAT @ emat @ c:irua:140835 |
Serial |
4421 |
Permanent link to this record |
|
|
|
|
Author |
Saniz, R.; Bekaert, J.; Partoens, B.; Lamoen, D. |
|
Title |
Structural and electronic properties of defects at grain boundaries in CuInSe2 |
Type |
A1 Journal article |
|
Year |
2017 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal ![sorted by Abbreviated Journal field, ascending order (up)](img/sort_asc.gif) |
Phys Chem Chem Phys |
|
Volume |
19 |
Issue |
19 |
Pages |
14770-14780 |
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
|
Abstract |
We report on a first-principles study of the structural and electronic properties of a Sigma3 (112) grain boundary model in CuInSe2. The study focuses on a coherent, stoichiometry preserving, cation–Se terminated grain boundary, addressing the properties of the grain boundary as such, as well as the effect
of well known defects in CuInSe2. We show that in spite of its apparent simplicity, such a grain boundary exhibits a very rich phenomenology, providing an explanation for several of the experimentally observed properties of grain boundaries in CuInSe2 thin films. In particular, we show that the combined effect of Cu vacancies and cation antisites can result in the observed Cu depletion with no In enrichment at the grain boundaries. Furthermore, Cu vacancies are unlikely to produce a hole barrier at the grain boundaries, but Na may indeed have such an effect. We find that Na-on-Cu defects will tend to form abundantly at
the grain boundaries, and can provide a mechanism for the carrier depletion and/or type inversion experimentally reported. |
|
Address |
|
|
Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
Language |
|
Wos |
000403327200059 |
Publication Date |
2017-05-12 |
|
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 |
12 |
Open Access |
OpenAccess |
|
Notes |
We thank B. Schoeters for his assistance running the GBstudio software. We acknowledge the financial support of FWO-Vlaanderen 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: 4.123 |
|
Call Number |
EMAT @ emat @ c:irua:143869 |
Serial |
4577 |
Permanent link to this record |
|
|
|
|
Author |
Momot, A.; Amini, M.N.; Reekmans, G.; Lamoen, D.; Partoens, B.; Slocombe, D.R.; Elen, K.; Adriaensens, P.; Hardy, A.; Van Bael, M.K. |
|
Title |
A novel explanation for the increased conductivity in annealed Al-doped ZnO: an insight into migration of aluminum and displacement of zinc |
Type |
A1 Journal article |
|
Year |
2017 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal ![sorted by Abbreviated Journal field, ascending order (up)](img/sort_asc.gif) |
Phys Chem Chem Phys |
|
Volume |
19 |
Issue |
40 |
Pages |
27866-27877 |
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
Abstract |
A combined experimental and first-principles study is performed to study the origin of conductivity in
ZnO:Al nanoparticles synthesized under controlled conditions via a reflux route using benzylamine as a
solvent. The experimental characterization of the samples by Raman, nuclear magnetic resonance (NMR)
and conductivity measurements indicates that upon annealing in nitrogen, the Al atoms at interstitial
positions migrate to the substitutional positions, creating at the same time Zn interstitials. We provide
evidence for the fact that the formed complex of AlZn and Zni corresponds to the origin of the Knight
shifted peak (KS) we observe in 27Al NMR. As far as we know, the role of this complex has not been
discussed in the literature to date. However, our first-principles calculations show that such a complex is
indeed energetically favoured over the isolated Al interstitial positions. In our calculations we also
address the charge state of the Al interstitials. Further, Zn interstitials can migrate from Al_Zn and possibly
also form Zn clusters, leading to the observed increased conductivity. |
|
Address |
|
|
Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
Language |
|
Wos |
000413290500073 |
Publication Date |
2017-10-09 |
|
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 |
26 |
Open Access |
OpenAccess |
|
Notes |
We want to thank the Interuniversity Attraction Poles Programme (P7/05) initiated by the Belgian Science Policy Office (BELSPO) for the financial support. We also acknowledge the Research Foundation Flanders (FWO-Vlaanderen) for support via the MULTIMAR WOG project and under project No. G018914. The computational parts were carried out using the HPC infrastructure at the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center VSC, supported financially by the Hercules foundation and the Flemish Government (EWI Department). |
Approved |
Most recent IF: 4.123 |
|
Call Number |
EMAT @ emat @c:irua:146878 |
Serial |
4760 |
Permanent link to this record |
|
|
|
|
Author |
Lamoen, D.; March, N.H. |
|
Title |
Gradient expansion and beyond for stress tensor and tangential pressure deficit through a planar liquid-vapour interface |
Type |
A1 Journal article |
|
Year |
2000 |
Publication |
Physics And Chemistry Of Liquids |
Abbreviated Journal ![sorted by Abbreviated Journal field, ascending order (up)](img/sort_asc.gif) |
Phys Chem Liq |
|
Volume |
38 |
Issue |
|
Pages |
495-504 |
|
Keywords |
A1 Journal article; Electron Microscopy for Materials Science (EMAT); |
|
Abstract |
|
|
Address |
|
|
Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
London |
Editor |
|
|
Language |
|
Wos |
000087986300011 |
Publication Date |
2007-07-08 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
0031-9104;1029-0451; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
1.145 |
Times cited |
1 |
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: 1.145; 2000 IF: 0.267 |
|
Call Number |
UA @ lucian @ c:irua:27831 |
Serial |
1362 |
Permanent link to this record |
|
|
|
|
Author |
Leys, F.E.; March, N.H.; Lamoen, D. |
|
Title |
Relativistic virial relations for both homogeneous and spatially varying electron liquids |
Type |
A1 Journal article |
|
Year |
2004 |
Publication |
Physics And Chemistry Of Liquids |
Abbreviated Journal ![sorted by Abbreviated Journal field, ascending order (up)](img/sort_asc.gif) |
Phys Chem Liq |
|
Volume |
42 |
Issue |
|
Pages |
423-431 |
|
Keywords |
A1 Journal article; Electron Microscopy for Materials Science (EMAT); |
|
Abstract |
|
|
Address |
|
|
Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
London |
Editor |
|
|
Language |
|
Wos |
000222750800010 |
Publication Date |
2004-07-16 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
0031-9104;1029-0451; |
ISBN |
|
Additional Links |
UA library record; WoS full record; |
|
Impact Factor |
1.145 |
Times cited |
|
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: 1.145; 2004 IF: 0.478 |
|
Call Number |
UA @ lucian @ c:irua:47379 |
Serial |
2862 |
Permanent link to this record |
|
|
|
|
Author |
Alonso, J.A.; López, M.J.; March, N.H.; Lamoen, D. |
|
Title |
Some properties of a model liquid of C60 buckyballs |
Type |
A1 Journal article |
|
Year |
2002 |
Publication |
Physics And Chemistry Of Liquids |
Abbreviated Journal ![sorted by Abbreviated Journal field, ascending order (up)](img/sort_asc.gif) |
Phys Chem Liq |
|
Volume |
40 |
Issue |
|
Pages |
457 |
|
Keywords |
A1 Journal article; Electron Microscopy for Materials Science (EMAT); |
|
Abstract |
|
|
Address |
|
|
Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
London |
Editor |
|
|
Language |
|
Wos |
000178012900008 |
Publication Date |
2004-04-30 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
0031-9104;1029-0451; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
1.145 |
Times cited |
4 |
Open Access |
|
|
Notes |
|
Approved |
Most recent IF: 1.145; 2002 IF: 0.533 |
|
Call Number |
UA @ lucian @ c:irua:41407 |
Serial |
3055 |
Permanent link to this record |
|
|
|
|
Author |
Matthai, C.C.; March, N.H.; Lamoen, D. |
|
Title |
Supercooled molecular liquids and the glassy phases of chemically bonded N, P, As, Si and Ge |
Type |
A1 Journal article |
|
Year |
2009 |
Publication |
Physics and chemistry of liquids |
Abbreviated Journal ![sorted by Abbreviated Journal field, ascending order (up)](img/sort_asc.gif) |
Phys Chem Liq |
|
Volume |
47 |
Issue |
6 |
Pages |
607-613 |
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
Abstract |
Glassy phases which have insulating character exist for a variety of monatomic species. By contrast, until recently, it has been possible to make bulk metallic glasses (BMG) by vitrification only for multicomponent systems. After a relatively brief summary on supercooling of a few molecular liquids, we review some of the recently reported results on molecular assemblies of the series N, P, As and amorphous Si and Ge. Based on these results, we suggest that the transition metals with their directional bonding might be suitable candidates for the production of BMG by vitrification. |
|
Address |
|
|
Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
London |
Editor |
|
|
Language |
|
Wos |
000273047400003 |
Publication Date |
2009-11-10 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
0031-9104;1029-0451; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
1.145 |
Times cited |
1 |
Open Access |
|
|
Notes |
BoF |
Approved |
Most recent IF: 1.145; 2009 IF: 0.580 |
|
Call Number |
UA @ lucian @ c:irua:80653 |
Serial |
3376 |
Permanent link to this record |
|
|
|
|
Author |
Matthai, C.C.; Lamoen, D.; March, N.H. |
|
Title |
Melting temperatures and possible precursor plastic phases of CCl4and GeI4as a function of pressure |
Type |
A1 Journal article |
|
Year |
2016 |
Publication |
Physics and chemistry of liquids |
Abbreviated Journal ![sorted by Abbreviated Journal field, ascending order (up)](img/sort_asc.gif) |
Phys Chem Liq |
|
Volume |
54 |
Issue |
54 |
Pages |
130-134 |
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
Abstract |
The motivation for the present study is to be found in the recent experiments of Fuchizaki and Hamaya on GeI4. They observed a rapid increase in the melting temperature Tm in going from atmospheric pressure to p ~ 2.6 GPa. Tm was found to be largely independent of pressure above this value. In this paper, heuristic arguments are presented to support the idea that until some critical pressure, a crystalline phase of SnI4, CCl4 and GeI4 molecular solids melts into a low density liquid. However, at this critical pressure, a phase boundary intersects Tm(p), separating a low density liquid phase from a high density liquid. The new phase boundary is between the crystal and an amorphous molecular solid with increasing polymerisation as the pressure is increased. |
|
Address |
|
|
Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
Language |
|
Wos |
000365724100012 |
Publication Date |
2015-07-30 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
0031-9104 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
|
Impact Factor |
1.145 |
Times cited |
|
Open Access |
|
|
Notes |
NHM wishes to thank Professors D. Lamoen and C. Van Alsenoy for making possible the continuing affiliation of |
Approved |
Most recent IF: 1.145 |
|
Call Number |
c:irua:130190 |
Serial |
4029 |
Permanent link to this record |
|
|
|
|
Author |
Lamoen, D.; March, N.H. |
|
Title |
Orientational disorder in some molecular solids in relation to the boson peak in glasses |
Type |
A1 Journal article |
|
Year |
2009 |
Publication |
Physics letters : A |
Abbreviated Journal ![sorted by Abbreviated Journal field, ascending order (up)](img/sort_asc.gif) |
Phys Lett A |
|
Volume |
373 |
Issue |
7 |
Pages |
799-800 |
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
Abstract |
Orientational disorder in some molecular solids is discussed in relation to the emphasis placed on transverse vibrational modes in glasses as the origin of the observed boson peak in two very recent contributions in Nature Materials. In particular, facts are here presented for (i) CH4, (ii) C60 and (iii) ethanol in their solid phases for (a) specific heat and (b) neutron scattering. The results for ethanol in particular do not fit in with the interpretation of the boson peak in terms of transverse acoustic phonons in disordered systems. Glasses will therefore have to be separated into at least two classes where the physical interpretation of the boson peak is concerned. |
|
Address |
|
|
Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
|
Language |
|
Wos |
000263515500020 |
Publication Date |
2009-01-09 |
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
ISSN |
0375-9601; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
Impact Factor |
1.772 |
Times cited |
3 |
Open Access |
|
|
Notes |
Bof |
Approved |
Most recent IF: 1.772; 2009 IF: 2.009 |
|
Call Number |
UA @ lucian @ c:irua:72917 |
Serial |
2516 |
Permanent link to this record |
|
|
|
|
Author |
Matsubara, M.; Amini, M.N.; Saniz, R.; Lamoen, D.; Partoens, B. |
|
Title |
Attracting shallow donors : hydrogen passivation in (Al,Ga,In)-doped ZnO |
Type |
A1 Journal article |
|
Year |
2012 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal ![sorted by Abbreviated Journal field, ascending order (up)](img/sort_asc.gif) |
Phys Rev B |
|
Volume |
86 |
Issue |
16 |
Pages |
165207 |
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
|
Abstract |
The hydrogen interstitial and the substitutional AlZn, GaZn, and InZn are all shallow donors in ZnO and lead to n-type conductivity. Although shallow donors are expected to repel each other, we show by first-principles calculations that in ZnO these shallow donor impurities attract and form a complex, leading to a donor level deep in the band gap. This puts a limit on the n-type conductivity of (Al,Ga,In)-doped ZnO in the presence of hydrogen. |
|
Address |
|
|
Corporate Author |
|
Thesis |
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
Language |
|
Wos |
000310131300008 |
Publication Date |
2012-10-22 |
|
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 |
7 |
Open Access |
|
|
Notes |
Iwt; Fwo; Bof-Noi |
Approved |
Most recent IF: 3.836; 2012 IF: 3.767 |
|
Call Number |
UA @ lucian @ c:irua:101780 |
Serial |
202 |
Permanent link to this record |