| |
Records |
Links |
|
Author |
Apolinario, S.W.S.; Partoens, B.; Peeters, F.M. |
|
| |
Title |
Structural and dynamical aspects of small three-dimensional spherical Coulomb clusters |
Type |
A1 Journal article |
| |
Year |
2007 |
Publication  |
New journal of physics |
Abbreviated Journal |
New J Phys |
|
| |
Volume |
9 |
Issue |
|
Pages |
283,1-29 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
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| |
Address |
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| |
Corporate Author |
|
Thesis |
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| |
Publisher |
|
Place of Publication |
Bristol |
Editor |
|
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| |
Language |
|
Wos |
000249112500001 |
Publication Date |
2007-08-25 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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|
| |
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 |
44 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 3.786; 2007 IF: 3.264 |
|
| |
Call Number |
UA @ lucian @ c:irua:66120 |
Serial |
3193 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Kong, M.; Partoens, B.; Peeters, F.M. |
|
| |
Title |
Structural, dynamical and melting properties of two-dimensional clusters of complex plasmas |
Type |
A1 Journal article |
| |
Year |
2003 |
Publication |
New journal of physics |
Abbreviated Journal |
New J Phys |
|
| |
Volume |
5 |
Issue |
|
Pages |
23,1-17 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
|
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
Bristol |
Editor |
|
|
| |
Language |
|
Wos |
000181548000008 |
Publication Date |
2003-03-15 |
|
| |
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 |
67 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 3.786; 2003 IF: 2.480 |
|
| |
Call Number |
UA @ lucian @ c:irua:62452 |
Serial |
3232 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Sabzalipour, A.; Mir, M.; Zarenia, M.; Partoens, B. |
|
| |
Title |
Two distinctive regimes in the charge transport of a magnetic topological ultra thin film |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
New Journal Of Physics |
Abbreviated Journal |
New J Phys |
|
| |
Volume |
22 |
Issue |
12 |
Pages |
123004 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
The effect of the magnetic impurities on the charge transport in a magnetic topological ultra-thin film (MTF) is analytically investigated by applying the semi-classical Boltzmann framework through a modified relaxation-time approximation. Our results for the relaxation time of electrons as well as the charge conductivity of the system exhibit two distinct regimes of transport. We show that the generated charge current in a MTF is always dissipative and anisotropic when both conduction bands are involved in the charge transport. The magnetic impurities induce a chirality selection rule for the transitions of electrons which can be altered by changing the orientation of the magnetic impurities. On the other hand, when a single conduction band participates in the charge transport, the resistivity is isotropic and can be entirely suppressed due to the corresponding chirality selection rule. Our findings propose a method to determine an onset thickness at which a crossover from a three-dimensional magnetic topological insulator to a (two-dimensional) MTF occurs. |
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| |
Address |
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Corporate Author |
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Thesis |
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| |
Publisher |
|
Place of Publication |
|
Editor |
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|
| |
Language |
|
Wos |
000596436300001 |
Publication Date |
2020-11-11 |
|
| |
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 |
3.3 |
Times cited |
2 |
Open Access |
|
|
| |
Notes |
; MZ acknowledges support from the U.S. Department of Energy (Office of Science) under Grant No. DE-FG02- 05ER46203. ; |
Approved |
Most recent IF: 3.3; 2020 IF: 3.786 |
|
| |
Call Number |
UA @ admin @ c:irua:174387 |
Serial |
6701 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Amini, M.N.; Altantzis, T.; Lobato, I.; Grzelczak, M.; Sánchez-Iglesias, A.; Van Aert, S.; Liz-Marzán, L.M.; Partoens, B.; Bals, S.; Neyts, E.C. |
|
| |
Title |
Understanding the Effect of Iodide Ions on the Morphology of Gold Nanorods |
Type |
A1 Journal article |
| |
Year |
2018 |
Publication |
Particle and particle systems characterization |
Abbreviated Journal |
Part Part Syst Char |
|
| |
Volume |
35 |
Issue |
35 |
Pages |
1800051 |
|
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
The presence of iodide ions during the growth of gold nanorods strongly affects the shape of the final products, which is proposed to be due to selective iodide adsorption on certain crystallographic facets. Therefore, a detailed structural and morphological characterization of the starting rods is crucial toward understanding this effect. Electron tomography is used to determine the crystallographic indices of the lateral facets of gold nanorods, as well as those present at the tips. Based on this information, density functional theory calculations are used to determine the surface and interface energies of the observed facets and provide insight into the relationship between the amount of iodide ions in the growth solution and the final morphology of anisotropic gold nanoparticles. |
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| |
Address |
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| |
Corporate Author |
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Thesis |
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| |
Publisher |
|
Place of Publication |
|
Editor |
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|
| |
Language |
|
Wos |
000441893400002 |
Publication Date |
2018-06-10 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0934-0866 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
4.474 |
Times cited |
6 |
Open Access |
OpenAccess |
|
| |
Notes |
This work was supported by the European Research Council (grant 335078 COLOURATOM to S.B.). T.A., S.V.A. S.B. and E.C.N., acknowledge funding from the Research Foundation Flanders (FWO, Belgium), through project funding (G.0218.14N and G.0369.15N) and a postdoctoral grant to T.A. L.M.L.-M. and M.G. acknowledge funding from the Spanish Ministerio de Economía y Competitividad (grant MAT2013-46101-R). Mozhgan N. Amini and Thomas Altantzis contributed equally to this work. (ROMEO:yellow; preprint:; postprint:restricted ; pdfversion:cannot); ecas_sara |
Approved |
Most recent IF: 4.474 |
|
| |
Call Number |
EMAT @ emat @c:irua:152998UA @ admin @ c:irua:152998 |
Serial |
5010 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Vansweevelt, R.; Mortet, V.; D' Haen, J.; Ruttens, bart; van Haesendonck, C.; Partoens, B.; Peeters, F.M.; Wagner, P. |
|
| |
Title |
Study on the giant positive magnetoresistance and Hall effect in ultrathin graphite flakes |
Type |
A1 Journal article |
| |
Year |
2011 |
Publication |
Physica status solidi : A : applications and materials science |
Abbreviated Journal |
Phys Status Solidi A |
|
| |
Volume |
208 |
Issue |
6 |
Pages |
1252-1258 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
In this paper, we report on the electronic transport properties of mesoscopic, ultrathin graphite flakes with a thickness corresponding to a stack of 150 graphene layers. The graphite flakes show an unexpectedly strong positive magnetoresistance (PMR) already at room temperature, which scales in good approximation with the square of the magnetic field. Furthermore, we show that the resistivity is unaffected by magnetic fields oriented in plane with the graphene layers. Hall effect measurements indicate that the charge carriers are p-type and their concentration increases with increasing temperature while the mobility is decreasing. The Hall voltage is non-linear in higher magnetic fields. Possible origins of the observed effects are discussed. Ball and stick model of the two topmost carbon layers of the hexagonal graphite structure. |
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| |
Address |
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Corporate Author |
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Thesis |
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| |
Publisher |
|
Place of Publication |
|
Editor |
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| |
Language |
|
Wos |
000292945800008 |
Publication Date |
2011-02-24 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1862-6300; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
1.775 |
Times cited |
8 |
Open Access |
|
|
| |
Notes |
; The authors gratefully acknowledge the support by FWO – Research Foundation Flanders (project G.0159.07 “Structural and electronic properties of biologically modified, graphene-based layers”), by the Federal Belgian Interuniversity Attraction Poles Programme BELSPO (project TAP VI P6/42 “Quantum effects in clusters and nanowires”) and by the Methusalem network “NANO – Antwerp-Hasselt,” funded by the Flemish Community. Technical assistance by Stoffel D. Janssens (magnet calibration and software development), Dr. Hong Yin (AFM-based thickness studies), Dr. Ronald Thoelen (data analysis), and Prof. Hans-Gerd Boyen (XPS spectroscopy) is greatly appreciated. ; |
Approved |
Most recent IF: 1.775; 2011 IF: 1.463 |
|
| |
Call Number |
UA @ lucian @ c:irua:91941 |
Serial |
3343 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Janssens, K.L.; Partoens, B.; Peeters, F.M. |
|
| |
Title |
Magneto-exciton in single and coupled type II quantum dots |
Type |
A1 Journal article |
| |
Year |
2002 |
Publication |
Physica status solidi: A: applied research |
Abbreviated Journal |
Phys Status Solidi A |
|
| |
Volume |
190 |
Issue |
2 |
Pages |
571-576 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
|
|
| |
Address |
|
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| |
Corporate Author |
|
Thesis |
|
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| |
Publisher |
|
Place of Publication |
Berlin |
Editor |
|
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| |
Language |
|
Wos |
000175623200048 |
Publication Date |
2002-08-25 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0031-8965;1521-396X; |
ISBN |
|
Additional Links |
UA library record; WoS full record |
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| |
Impact Factor |
|
Times cited |
|
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: NA |
|
| |
Call Number |
UA @ lucian @ c:irua:62426 |
Serial |
1899 |
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| Permanent link to this record |
| |
|
| |
|
Author |
Slachmuylders, A.F.; Partoens, B.; Magnus, W.; Peeters, F.M. |
|
| |
Title |
Excitons and trions in cylindrical nanowires with dielectric mismatch |
Type |
A1 Journal article |
| |
Year |
2008 |
Publication |
Physica status solidi: C: conferences and critical reviews |
Abbreviated Journal |
|
|
| |
Volume |
5 |
Issue |
7 |
Pages |
2416-2419 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
|
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| |
Address |
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| |
Corporate Author |
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Thesis |
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| |
Publisher |
|
Place of Publication |
Berlin |
Editor |
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| |
Language |
|
Wos |
000257507200009 |
Publication Date |
2008-02-20 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1862-6351; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
|
Times cited |
3 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: NA |
|
| |
Call Number |
UA @ lucian @ c:irua:69641 |
Serial |
1127 |
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| Permanent link to this record |
| |
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| |
|
Author |
Castelano, L.K.; Hai, G.-Q.; Partoens, B.; Peeters, F.M. |
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| |
Title |
Ground state configurations of vertically coupled quantum rings |
Type |
A1 Journal article |
| |
Year |
2007 |
Publication |
Physica status solidi: C: conferences and critical reviews |
Abbreviated Journal |
|
|
| |
Volume |
4 |
Issue |
2 |
Pages |
560-562 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
|
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| |
Address |
|
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| |
Corporate Author |
|
Thesis |
|
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| |
Publisher |
|
Place of Publication |
Berlin |
Editor |
|
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| |
Language |
|
Wos |
000245877200097 |
Publication Date |
2007-02-07 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1610-1634;1610-1642; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
|
Times cited |
1 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: NA |
|
| |
Call Number |
UA @ lucian @ c:irua:69665 |
Serial |
1386 |
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| Permanent link to this record |
| |
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| |
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Author |
Austing, D.G.; Payette, C.; Nair, S.V.; Yu, G.; Gupta, J.A.; Partoens, B.; Amaha, S.; Tarucha, S. |
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| |
Title |
Scheme for coherently quenching resonant current in a three-level quantum dot energy level mixer |
Type |
A1 Journal article |
| |
Year |
2009 |
Publication |
Physica status solidi: C: conferences and critical reviews |
Abbreviated Journal |
|
|
| |
Volume |
6 |
Issue |
4 |
Pages |
940-943 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
We outline a scheme to create a dark state by three-level mixing that is potentially a useful tool for quantum coherent transport. Magnetic-field-induced intra-dot level mixing can lead to rich quantum superposition phenomena between three approaching single-particle states in a quantum dot when probed by the ground state of an adjacent weakly coupled quantum dot in the single-electron resonant tunnelling regime. The mixing relies on non-negligible anharmonicity and anisotropy in confining potentials of realistic quantum dots. Anti-crossing and transfer of strengths between resonances can be understood with a simple coherent level mixing model. Superposition can lead to the formation of a dark state by complete cancellation of an otherwise strong resonance. This is an all-electrical analogue of coherent population trapping seen in three-level-systems from quantum and atom optics. |
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Address |
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Corporate Author |
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Thesis |
|
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| |
Publisher |
|
Place of Publication |
Berlin |
Editor |
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| |
Language |
|
Wos |
000266597600040 |
Publication Date |
2008-12-12 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1862-6351;1610-1642; |
ISBN |
|
Additional Links |
UA library record; WoS full record |
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| |
Impact Factor |
|
Times cited |
|
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: NA |
|
| |
Call Number |
UA @ lucian @ c:irua:86927 |
Serial |
2953 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Slachmuylders, A.F.; Partoens, B.; Magnus, W.; Peeters, F.M. |
|
| |
Title |
The effect of the dielectric mismatch on excitons and trions in freestanding nanowires |
Type |
A1 Journal article |
| |
Year |
2008 |
Publication |
Physica. E: Low-dimensional systems and nanostructures |
Abbreviated Journal |
Physica E |
|
| |
Volume |
40 |
Issue |
6 |
Pages |
2166-2168 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
|
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| |
Address |
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| |
Corporate Author |
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Thesis |
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| |
Publisher |
|
Place of Publication |
|
Editor |
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| |
Language |
|
Wos |
000255717400122 |
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 |
3 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 2.221; 2008 IF: 1.230 |
|
| |
Call Number |
UA @ lucian @ c:irua:69155 |
Serial |
846 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Tadić, M.; Peeters, F.M.; Partoens, B.; Janssens, K.L. |
|
| |
Title |
Electron and hole localization in coupled InP/InGaP self-assembled quantum dots |
Type |
A1 Journal article |
| |
Year |
2002 |
Publication |
Physica. E: Low-dimensional systems and nanostructures |
Abbreviated Journal |
Physica E |
|
| |
Volume |
13 |
Issue |
2/4 |
Pages |
237-240 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
|
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| |
Address |
|
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| |
Corporate Author |
|
Thesis |
|
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| |
Publisher |
North-Holland |
Place of Publication |
Amsterdam |
Editor |
|
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| |
Language |
|
Wos |
000176869100035 |
Publication Date |
2002-10-15 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
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| |
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 |
5 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 2.221; 2002 IF: 1.107 |
|
| |
Call Number |
UA @ lucian @ c:irua:62427 |
Serial |
905 |
|
| Permanent link to this record |
| |
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| |
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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) |
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| |
Abstract |
|
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| |
Address |
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| |
Corporate Author |
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Thesis |
|
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| |
Publisher |
|
Place of Publication |
|
Editor |
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| |
Language |
|
Wos |
000255717400123 |
Publication Date |
2007-12-05 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
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| |
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 |
Janssens, K.L.; Partoens, B.; Peeters, F.M. |
|
| |
Title |
Influence of strain on the magneto-exciton in single and coupled InP/GaInP quantum disks |
Type |
A1 Journal article |
| |
Year |
2004 |
Publication |
Physica. E: Low-dimensional systems and nanostructures |
Abbreviated Journal |
Physica E |
|
| |
Volume |
21 |
Issue |
2/4 |
Pages |
349-353 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
|
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| |
Address |
|
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| |
Corporate Author |
|
Thesis |
|
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| |
Publisher |
North-Holland |
Place of Publication |
Amsterdam |
Editor |
|
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| |
Language |
|
Wos |
000220873300041 |
Publication Date |
2004-02-05 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1386-9477; |
ISBN |
|
Additional Links |
UA library record; WoS full record |
|
| |
Impact Factor |
2.221 |
Times cited |
|
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 2.221; 2004 IF: 0.898 |
|
| |
Call Number |
UA @ lucian @ c:irua:62428 |
Serial |
1635 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Leoni, P.; Partoens, B.; Peeters, F.M. |
|
| |
Title |
Influence of strain on the Stark effect in InP/GaInP quantum discs |
Type |
A1 Journal article |
| |
Year |
2005 |
Publication |
Physica. E: Low-dimensional systems and nanostructures |
Abbreviated Journal |
Physica E |
|
| |
Volume |
26 |
Issue |
|
Pages |
312-316 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
|
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
North-Holland |
Place of Publication |
Amsterdam |
Editor |
|
|
| |
Language |
|
Wos |
000227249000065 |
Publication Date |
2004-12-16 |
|
| |
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 |
1 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 2.221; 2005 IF: 0.946 |
|
| |
Call Number |
UA @ lucian @ c:irua:62429 |
Serial |
1636 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Partoens, B.; Peeters, F.M. |
|
| |
Title |
The spin structure of two vertically coupled quantum dots |
Type |
A1 Journal article |
| |
Year |
2000 |
Publication |
Physica. E: Low-dimensional systems and nanostructures |
Abbreviated Journal |
Physica E |
|
| |
Volume |
6 |
Issue |
|
Pages |
577-580 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
|
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
North-Holland |
Place of Publication |
Amsterdam |
Editor |
|
|
| |
Language |
|
Wos |
000085770600138 |
Publication Date |
2002-07-25 |
|
| |
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 |
2 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 2.221; 2000 IF: 0.878 |
|
| |
Call Number |
UA @ lucian @ c:irua:28524 |
Serial |
3100 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Cornelissens, Y.G.; Partoens, B.; Peeters, F.M. |
|
| |
Title |
Transition from two-dimensional to three-dimensional classical artificial atoms |
Type |
A1 Journal article |
| |
Year |
2000 |
Publication |
Physica. E: Low-dimensional systems and nanostructures |
Abbreviated Journal |
Physica E |
|
| |
Volume |
8 |
Issue |
|
Pages |
314-322 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
|
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
North-Holland |
Place of Publication |
Amsterdam |
Editor |
|
|
| |
Language |
|
Wos |
000165183000003 |
Publication Date |
2002-07-25 |
|
| |
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 |
16 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 2.221; 2000 IF: 0.878 |
|
| |
Call Number |
UA @ lucian @ c:irua:34349 |
Serial |
3700 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Payette, C.; Austing, D.G.; Yu, G.; Gupta, J.A.; Nair, S.V.; Partoens, B.; Amaha, S.; Tarucha, S. |
|
| |
Title |
Two-level anti-crossings high up in the single-particle energy spectrum of a quantum dot |
Type |
A1 Journal article |
| |
Year |
2008 |
Publication |
Physica. E: Low-dimensional systems and nanostructures |
Abbreviated Journal |
Physica E |
|
| |
Volume |
40 |
Issue |
6 |
Pages |
1807-1810 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
|
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000255717400010 |
Publication Date |
2007-09-22 |
|
| |
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 |
8 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 2.221; 2008 IF: 1.230 |
|
| |
Call Number |
UA @ lucian @ c:irua:69132 |
Serial |
3783 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Janssens, K.L.; Peeters, F.M.; Schweigert, V.A.; Partoens, B. |
|
| |
Title |
Magnetic field dependence of the xciton energy in type I and type II quantum disks |
Type |
A1 Journal article |
| |
Year |
2001 |
Publication |
Physica: B : condensed matter |
Abbreviated Journal |
Physica B |
|
| |
Volume |
298 |
Issue |
|
Pages |
277-281 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
|
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
|
| |
Language |
|
Wos |
000168992800057 |
Publication Date |
2002-07-25 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0921-4526; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
1.386 |
Times cited |
4 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 1.386; 2001 IF: 0.663 |
|
| |
Call Number |
UA @ lucian @ c:irua:34351 |
Serial |
1873 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Partoens, B.; Peeters, F.M. |
|
| |
Title |
Two vertically coupled quantum dots in a magnetic field |
Type |
A1 Journal article |
| |
Year |
2001 |
Publication |
Physica: B : condensed matter |
Abbreviated Journal |
Physica B |
|
| |
Volume |
298 |
Issue |
|
Pages |
282-286 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
|
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
|
| |
Language |
|
Wos |
000168992800058 |
Publication Date |
2002-07-25 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0921-4526; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
1.386 |
Times cited |
8 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 1.386; 2001 IF: 0.663 |
|
| |
Call Number |
UA @ lucian @ c:irua:34350 |
Serial |
3787 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Peeters, F.M.; Partoens, B.; Schweigert, V.A.; Goldoni, G. |
|
| |
Title |
Classical molecules in two dimensions |
Type |
A1 Journal article |
| |
Year |
1997 |
Publication |
Physica: E |
Abbreviated Journal |
Physica E |
|
| |
Volume |
1 |
Issue |
|
Pages |
219-225 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
|
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000074364500047 |
Publication Date |
2002-07-25 |
|
| |
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 |
5 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 2.221; 1997 IF: NA |
|
| |
Call Number |
UA @ lucian @ c:irua:19300 |
Serial |
368 |
|
| 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 |
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 |
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 |
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 |
Schoeters, B.; Neyts, E.C.; Khalilov, U.; Pourtois, G.; Partoens, B. |
|
| |
Title |
Stability of Si epoxide defects in Si nanowires : a mixed reactive force field/DFT study |
Type |
A1 Journal article |
| |
Year |
2013 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
|
| |
Volume |
15 |
Issue |
36 |
Pages |
15091-15097 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
Modeling the oxidation process of silicon nanowires through reactive force field based molecular dynamics simulations suggests that the formation of Si epoxide defects occurs both at the Si/SiOx interface and at the nanowire surface, whereas for flat surfaces, this defect is experimentally observed to occur only at the interface as a result of stress. In this paper, we argue that the increasing curvature stabilizes the defect at the nanowire surface, as suggested by our density functional theory calculations. The latter can have important consequences for the opto-electronic properties of thin silicon nanowires, since the epoxide induces an electronic state within the band gap. Removing the epoxide defect by hydrogenation is expected to be possible but becomes increasingly difficult with a reduction of the diameter of the nanowires. |
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| |
Address |
|
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| |
Corporate Author |
|
Thesis |
|
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| |
Publisher |
|
Place of Publication |
Cambridge |
Editor |
|
|
| |
Language |
|
Wos |
000323520600029 |
Publication Date |
2013-07-16 |
|
| |
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 |
3 |
Open Access |
|
|
| |
Notes |
; BS gratefully acknowledges financial support of the IWT, Institute for the Promotion of Innovation by Science and Technology in Flanders, via the SBO project “SilaSol”. This work was carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish government and the Universiteit Antwerpen. ; |
Approved |
Most recent IF: 4.123; 2013 IF: 4.198 |
|
| |
Call Number |
UA @ lucian @ c:irua:110793 |
Serial |
3130 |
|
| 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 |
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. |
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| |
Address |
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| |
Corporate Author |
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Thesis |
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| |
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 |
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Edition |
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ISSN |
1463-9076;1463-9084; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.123 |
Times cited |
20 |
Open Access |
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Notes |
FWO G021614N; FWO G015013; FWO G018914N; GOA; Hercules |
Approved |
Most recent IF: 4.123; 2015 IF: 4.493 |
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Call Number |
c:irua:123218 |
Serial |
3592 |
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| Permanent link to this record |
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Author |
Bercx, M.; Sarmadian, N.; Saniz, R.; Partoens, B.; Lamoen, D. |
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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 |
Phys Chem Chem Phys |
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| |
Volume |
18 |
Issue |
18 |
Pages |
20542-20549 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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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. |
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Address |
EMAT & CMT groups, Department of Physics, University of Antwerp, Campus Groenenborger, Groenenborgerlaan 171, 2020 Antwerp, Belgium. marnik.bercx@uantwerpen.be |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
English |
Wos |
000381428600058 |
Publication Date |
2016-07-08 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
1463-9076 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.123 |
Times cited |
34 |
Open Access |
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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 |
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| |
Call Number |
c:irua:135091 |
Serial |
4112 |
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| Permanent link to this record |
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Author |
Matsubara, M.; Saniz, R.; Partoens, B.; Lamoen, D. |
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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 |
Phys Chem Chem Phys |
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| |
Volume |
19 |
Issue |
19 |
Pages |
1945-1952 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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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. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000394426400027 |
Publication Date |
2016-12-12 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1463-9076 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.123 |
Times cited |
19 |
Open Access |
OpenAccess |
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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 |
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Call Number |
EMAT @ emat @ c:irua:140835 |
Serial |
4421 |
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| Permanent link to this record |
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Author |
Dabaghmanesh, S.; Neyts, E.C.; Partoens, B. |
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Title |
van der Waals density functionals applied to corundum-type sesquioxides : bulk properties and adsorption of CH3 and C6H6 on (0001) surfaces |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
18 |
Issue |
18 |
Pages |
23139-23146 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
van der Waals (vdW) forces play an important role in the adsorption of molecules on the surface of solids. However, the choice of the most suitable vdW functional for different systems is an essential problem which must be addressed for different systems. The lack of a systematic study on the performance of the vdW functionals in the bulk and adsorption properties of metal-oxides motivated us to examine different vdW approaches and compute the bulk and molecular adsorption properties of alpha-Cr2O3, alpha-Fe2O3, and alpha-Al2O3. For the bulk properties, we compared our results for the heat of formation, cohesive energy, lattice parameters and bond distances between the different vdW functionals and available experimental data. Next we studied the adsorption of benzene and CH3 molecules on top of different oxide surfaces. We employed different approximations to exchange and correlation within DFT, namely, the Perdew-Burke-Ernzerhof (PBE) GGA, (PBE)+U, and vdW density functionals [ DFT(vdW-DF/DF2/optPBE/optB86b/optB88)+U] as well as DFT-D2/D3(+U) methods of Grimme for the bulk calculations and optB86b-vdW(+U) and DFT-D2(+U) for the adsorption energy calculations. Our results highlight the importance of vdW interactions not only in the adsorption of molecules, but importantly also for the bulk properties. Although the vdW contribution in the adsorption of CH3 (as a chemisorption interaction) is less important compared to the adsorption of benzene (as a physisorption interaction), this contribution is not negligible. Also adsorption of benzene on ferryl/chromyl terminated surfaces shows an important chemisorption contribution in which the vdW interactions become less significant. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Language |
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Wos |
000382109300040 |
Publication Date |
2016-07-27 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1463-9076; 1463-9084 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.123 |
Times cited |
6 |
Open Access |
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Notes |
; This work was supported by the Strategic Initiative Materials in Flanders (SIM). The computational resources and services used in this work were provided by the Vlaams Supercomputer Centrum (VSC) and the HPC infrastructure of the University of Antwerp. ; |
Approved |
Most recent IF: 4.123 |
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Call Number |
UA @ lucian @ c:irua:135701 |
Serial |
4311 |
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| Permanent link to this record |
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Author |
Saniz, R.; Bekaert, J.; Partoens, B.; Lamoen, D. |
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Title |
Structural and electronic properties of defects at grain boundaries in CuInSe2 |
Type |
A1 Journal article |
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Year |
2017 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
19 |
Issue |
19 |
Pages |
14770-14780 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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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. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000403327200059 |
Publication Date |
2017-05-12 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1463-9076 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.123 |
Times cited |
12 |
Open Access |
OpenAccess |
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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 |
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Call Number |
EMAT @ emat @ c:irua:143869 |
Serial |
4577 |
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Author |
Dabaghmanesh, S.; Sarmadian, N.; Neyts, E.C.; Partoens, B. |
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Title |
A first principles study of p-type defects in LaCrO3 |
Type |
A1 Journal article |
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Year |
2017 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
19 |
Issue |
34 |
Pages |
22870-22876 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Recently, Sr-doped LaCrO3 has been experimentally introduced as a new p-type transparent conducting oxide. It is demonstrated that substituting Sr for La results in inducing p-type conductivity in LaCrO3. Performing first principles calculations we study the electronic structure and formation energy of various point defects in LaCrO3. Our results for the formation energies show that in addition to Sr, two more divalent defects, Ca and Ba, substituting for La in LaCrO3, behave as shallow acceptors in line with previous experimental reports. We further demonstrate that under oxygen-poor growth conditions, these shallow acceptors will be compensated by intrinsic donor-like defects (an oxygen vacancy and Cr on an oxygen site), but in the oxygen-rich growth regime the shallow acceptors have the lowest formation energies between all considered defects and will lead to p-type conductivity. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Cambridge |
Editor |
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Language |
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Wos |
000408671600026 |
Publication Date |
2017-08-01 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1463-9076; 1463-9084 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.123 |
Times cited |
16 |
Open Access |
OpenAccess |
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Notes |
; This work was supported by SIM vzw, Technologiepark 935, BE-9052 Zwijnaarde, Belgium, within the InterPoCo project of the H-INT-S horizontal program. The computational resources and services were provided by the Flemish Supercomputer Center and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO-Vlaanderen and the Flemish Government. ; |
Approved |
Most recent IF: 4.123 |
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Call Number |
UA @ lucian @ c:irua:145621 |
Serial |
4735 |
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| Permanent link to this record |
