| Records |
| Author |
Verreck, D.; Verhulst, A.S.; Van de Put, M.L.; Sorée, B.; Magnus, W.; Collaert, N.; Mocuta, A.; Groeseneken, G. |
| Title |
Self-consistent 30-band simulation approach for (non-)uniformly strained confined heterostructure tunnel field-effect transistors |
Type |
P1 Proceeding |
| Year |
2017 |
Publication |
Simulation of Semiconductor Processes and, Devices (SISPAD)AND DEVICES (SISPAD 2017) |
Abbreviated Journal |
|
Volume  |
|
Issue |
|
Pages |
29-32 |
| Keywords |
P1 Proceeding; Condensed Matter Theory (CMT) |
| Abstract |
Heterostructures of III-V materials under a mechanical strain are being actively researched to enhance the performance of the tunnel field-effect transistor (TFET). In scaled III-V device structures, however, the interplay between the effects of strain and quantum confinement on the semiconductor band structure and hence the performance is highly non-trivial. We have therefore developed a computationally efficient quantum mechanical simulator Pharos, which enables self-consistent full-zone k.p-based simulations of III-V TFETs under a general non-uniform strain. We present the self-consistent procedure and demonstrate it on confined staggered bandgap GaAs0.5Sb0.5/In0.53Ga0.47As TFETs. We find a large performance degradation due to size-induced quantum confinement compared to non-confined devices. We show that some performance can be regained either by applying a uniform biaxial tensile strain or through the non-uniform strain profile at a lattice-mismatched heterostructure. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
Ieee |
Place of Publication |
New york |
Editor |
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Wos |
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Publication Date |
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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 |
978-4-86348-610-2 |
ISBN |
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Additional Links |
UA library record; WoS full record |
| Impact Factor |
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Times cited |
|
Open Access |
|
| Notes |
|
Approved |
Most recent IF: NA |
| Call Number |
UA @ lucian @ c:irua:149949 |
Serial |
4978 |
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| |
| Author |
Saberi-Pouya, S. |
| Title |
Many body properties in monolayer and doublelayer black phosphorus |
Type |
Doctoral thesis |
| Year |
2018 |
Publication |
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Abbreviated Journal |
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| Volume |
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Issue |
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Pages |
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| Keywords |
Doctoral thesis; Condensed Matter Theory (CMT) |
| Abstract |
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| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
Antwerpen |
Editor |
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Wos |
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| Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Issue |
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Edition |
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| ISSN |
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ISBN |
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Additional Links |
UA library record |
| Impact Factor |
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Times cited |
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Open Access |
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| Notes |
|
Approved |
Most recent IF: NA |
| Call Number |
UA @ lucian @ c:irua:151744 |
Serial |
5032 |
| Permanent link to this record |
| |
|
| |
| Author |
Bizindavyi, J.; Verhulst, A.S.; Sorée, B.; Groeseneken, G. |
| Title |
Impact of calibrated band-tails on the subthreshold swing of pocketed TFETs |
Type |
P1 Proceeding |
| Year |
2018 |
Publication |
Conference digest
T2 – 76th Device Research Conference (DRC), JUN 24-27, 2018, Santa Barbara, CA |
Abbreviated Journal |
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| Volume |
|
Issue |
|
Pages |
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| Keywords |
P1 Proceeding; Condensed Matter Theory (CMT) |
| Abstract |
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| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
Ieee |
Place of Publication |
New york |
Editor |
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| Language |
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Wos |
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Publication Date |
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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 |
978-1-5386-3028-0 |
ISBN |
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Additional Links |
UA library record; WoS full record |
| Impact Factor |
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Times cited |
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Open Access |
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| Notes |
|
Approved |
Most recent IF: NA |
| Call Number |
UA @ lucian @ c:irua:153780 |
Serial |
5106 |
| Permanent link to this record |
| |
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| |
| Author |
Callewaert, V. |
| Title |
Development and application of a non-local theory for the description of positron surface states |
Type |
Doctoral thesis |
| Year |
2018 |
Publication |
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Abbreviated Journal |
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| Volume |
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Issue |
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Pages |
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| Keywords |
Doctoral thesis; Condensed Matter Theory (CMT) |
| Abstract |
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Thesis |
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| Publisher |
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Place of Publication |
Antwerpen |
Editor |
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Series Title |
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Abbreviated Series Title |
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Series Issue |
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Edition |
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ISBN |
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Additional Links |
UA library record |
| Impact Factor |
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Times cited |
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Open Access |
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| Notes |
|
Approved |
Most recent IF: NA |
| Call Number |
UA @ lucian @ c:irua:155688 |
Serial |
5089 |
| Permanent link to this record |
| |
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| |
| Author |
de Aquino, B.R.C.H.T. |
| Title |
Carbon nanotubes and graphene based devices : from nanosensors to confined water |
Type |
Doctoral thesis |
| Year |
2018 |
Publication |
|
Abbreviated Journal |
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| Volume |
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Issue |
|
Pages |
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| Keywords |
Doctoral thesis; Condensed Matter Theory (CMT) |
| Abstract |
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| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
Antwerpen |
Editor |
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| Language |
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Wos |
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Publication Date |
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| Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Issue |
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Edition |
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| ISSN |
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ISBN |
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Additional Links |
UA library record |
| Impact Factor |
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Times cited |
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Open Access |
|
| Notes |
|
Approved |
Most recent IF: NA |
| Call Number |
UA @ lucian @ c:irua:154838 |
Serial |
5081 |
| Permanent link to this record |
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| |
| Author |
Bekaert, J. |
| Title |
Ab initio description of multicomponent superconductivity in bulk to atomically thin materials |
Type |
Doctoral thesis |
| Year |
2018 |
Publication |
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Abbreviated Journal |
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| Volume |
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Issue |
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Pages |
290 p. |
| Keywords |
Doctoral thesis; Condensed Matter Theory (CMT) |
| Abstract |
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Thesis |
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Series Issue |
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Edition |
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ISBN |
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Additional Links |
UA library record |
| Impact Factor |
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Times cited |
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Open Access |
|
| Notes |
|
Approved |
Most recent IF: NA |
| Call Number |
UA @ admin @ c:irua:151304 |
Serial |
5192 |
| Permanent link to this record |
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| |
| Author |
de Aquino, B.R.C.H.T. |
| Title |
Carbon nanotubes and graphene based devices : from nanosensors to confined water |
Type |
Doctoral thesis |
| Year |
2018 |
Publication |
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Abbreviated Journal |
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| Volume |
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Issue |
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Pages |
161 p. |
| Keywords |
Doctoral thesis; Condensed Matter Theory (CMT) |
| Abstract |
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Edition |
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Additional Links |
UA library record |
| Impact Factor |
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Times cited |
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Open Access |
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| Notes |
|
Approved |
Most recent IF: NA |
| Call Number |
UA @ admin @ c:irua:154838 |
Serial |
5197 |
| Permanent link to this record |
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| |
| Author |
Mulkers, J. |
| Title |
Confinement phenomena in chiral ferromagnetic films |
Type |
Doctoral thesis |
| Year |
2018 |
Publication |
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Abbreviated Journal |
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| Volume |
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Issue |
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Pages |
156 p. |
| Keywords |
Doctoral thesis; Condensed Matter Theory (CMT) |
| Abstract |
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| Address |
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| Corporate Author |
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Thesis |
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Place of Publication |
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Editor |
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Wos |
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Publication Date |
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| Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Issue |
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Edition |
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| ISSN |
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ISBN |
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Additional Links |
UA library record |
| Impact Factor |
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Times cited |
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Open Access |
|
| Notes |
|
Approved |
Most recent IF: NA |
| Call Number |
UA @ admin @ c:irua:156461 |
Serial |
5200 |
| Permanent link to this record |
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| |
| Author |
Callewaert, V. |
| Title |
Development and application of a non-local theory for the description of positron surface states |
Type |
Doctoral thesis |
| Year |
2018 |
Publication |
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Abbreviated Journal |
|
| Volume |
|
Issue |
|
Pages |
151 p. |
| Keywords |
Doctoral thesis; Condensed Matter Theory (CMT) |
| Abstract |
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| Address |
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| Corporate Author |
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Thesis |
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Place of Publication |
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Editor |
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Wos |
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Publication Date |
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Series Title |
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Abbreviated Series Title |
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Series Issue |
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Edition |
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| ISSN |
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ISBN |
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Additional Links |
UA library record |
| Impact Factor |
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Times cited |
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Open Access |
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| Notes |
|
Approved |
Most recent IF: NA |
| Call Number |
UA @ admin @ c:irua:155688 |
Serial |
5204 |
| Permanent link to this record |
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| |
| Author |
Flammia, L. |
| Title |
Emergent phenomena in nanostructured quantum-confined superconducting films |
Type |
Doctoral thesis |
| Year |
2018 |
Publication |
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Abbreviated Journal |
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| Volume |
|
Issue |
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Pages |
172 p. |
| Keywords |
Doctoral thesis; Condensed Matter Theory (CMT) |
| Abstract |
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| Address |
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| Corporate Author |
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Thesis |
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Place of Publication |
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Editor |
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Wos |
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Publication Date |
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Series Title |
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Abbreviated Series Title |
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Series Issue |
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Edition |
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ISBN |
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Additional Links |
UA library record |
| Impact Factor |
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Times cited |
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Open Access |
|
| Notes |
|
Approved |
Most recent IF: NA |
| Call Number |
UA @ admin @ c:irua:158197 |
Serial |
5208 |
| Permanent link to this record |
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| |
| Author |
Jelić, Ž. |
| Title |
Emergent vortex phenomena in spatially and temporally modulated superconducting condensates |
Type |
Doctoral thesis |
| Year |
2018 |
Publication |
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Abbreviated Journal |
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| Volume |
|
Issue |
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Pages |
181 p. |
| Keywords |
Doctoral thesis; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
| Abstract |
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| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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Wos |
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Publication Date |
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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 |
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ISBN |
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Additional Links |
UA library record |
| Impact Factor |
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Times cited |
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Open Access |
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| Notes |
|
Approved |
Most recent IF: NA |
| Call Number |
UA @ admin @ c:irua:149394 |
Serial |
5209 |
| Permanent link to this record |
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| |
| Author |
Ribeiro Gomes, R. |
| Title |
The first order equations for the Ginzburg-Landau theory and the vortex states near a permalloy disk |
Type |
Doctoral thesis |
| Year |
2018 |
Publication |
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Abbreviated Journal |
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| Volume |
|
Issue |
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Pages |
220 p. |
| Keywords |
Doctoral thesis; Condensed Matter Theory (CMT) |
| Abstract |
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| Address |
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| Corporate Author |
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Thesis |
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Place of Publication |
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Editor |
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| Language |
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Wos |
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Publication Date |
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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 |
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ISBN |
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Additional Links |
UA library record |
| Impact Factor |
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Times cited |
|
Open Access |
|
| Notes |
|
Approved |
Most recent IF: NA |
| Call Number |
UA @ admin @ c:irua:152233 |
Serial |
5213 |
| Permanent link to this record |
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| |
| Author |
Li, L. |
| Title |
First-principles studies of novel two-dimensional dirac materials |
Type |
Doctoral thesis |
| Year |
2019 |
Publication |
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Abbreviated Journal |
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| Volume |
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Issue |
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Pages |
152 p. |
| Keywords |
Doctoral thesis; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
| Abstract |
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| Address |
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| Corporate Author |
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Thesis |
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Place of Publication |
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Editor |
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Publication Date |
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Series Title |
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Abbreviated Series Title |
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Series Issue |
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Edition |
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| ISSN |
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ISBN |
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Additional Links |
UA library record |
| Impact Factor |
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Times cited |
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Open Access |
|
| Notes |
|
Approved |
Most recent IF: NA |
| Call Number |
UA @ admin @ c:irua:160527 |
Serial |
5214 |
| Permanent link to this record |
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| Author |
Ghorbanfekr Kalashami, H. |
| Title |
Graphene-based membranes and nanoconfined water : molecular dynamics simulation study |
Type |
Doctoral thesis |
| Year |
2019 |
Publication |
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Abbreviated Journal |
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| Volume |
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Issue |
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Pages |
243 p. |
| Keywords |
Doctoral thesis; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
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Thesis |
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Series Title |
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Abbreviated Series Title |
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Series Issue |
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Edition |
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ISBN |
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Additional Links |
UA library record |
| Impact Factor |
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Times cited |
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Open Access |
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| Notes |
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Approved |
Most recent IF: NA |
| Call Number |
UA @ admin @ c:irua:160548 |
Serial |
5216 |
| Permanent link to this record |
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| |
| Author |
Bizindavyi, J.; Verhulst, A.S.; Sorée, B.; Groeseneken, G. |
| Title |
Impact of calibrated band-tails on the subthreshold swing of pocketed TFETs |
Type |
P1 Proceeding |
| Year |
2018 |
Publication |
Conference digest
T2 – 76th Device Research Conference (DRC), JUN 24-27, 2018, Santa Barbara, CA |
Abbreviated Journal |
|
| Volume |
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Issue |
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Pages |
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| Keywords |
P1 Proceeding; Condensed Matter Theory (CMT) |
| Abstract |
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| Address |
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Thesis |
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Wos |
000444728400086 |
Publication Date |
2018-09-07 |
| 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 |
978-1-5386-3028-0 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
| Impact Factor |
|
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
Most recent IF: NA |
| Call Number |
UA @ admin @ c:irua:153780 |
Serial |
5217 |
| Permanent link to this record |
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| Author |
Kaintura, A.; Foss, K.; Couckuyt, I.; Dhaene, T.; Zografos, O.; Vaysset, A.; Sorée, B. |
| Title |
Machine Learning for Fast Characterization of Magnetic Logic Devices |
Type |
P1 Proceeding |
| Year |
2018 |
Publication |
(edaps 2018) |
Abbreviated Journal |
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| Volume |
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Issue |
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Pages |
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| Keywords |
P1 Proceeding; Condensed Matter Theory (CMT) |
| Abstract |
Non-charge-based logic devices are promising candidates for future logic circuits. Interest in studying and developing these devices has grown dramatically in the past decade as they possess key advantages over conventional CMOS technology. Due to their novel designs, a large number of micromagnetic simulations are required to fully characterize the behavior of these devices. The number and complexity of these simulations place large computational requirements on device development. We use state-of-the-art machine learning techniques to expedite identification of their behavior. Several intelligent sampling strategies are combined with machine learning multi-class classification models. These techniques are applied to a recently developed exchange-driven magnetic logic scheme that utilizes direct exchange coupling as the main driver. |
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Series Title |
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Abbreviated Series Title |
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Series Issue |
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Edition |
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| ISSN |
978-1-5386-6592-3 |
ISBN |
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Additional Links |
UA library record; WoS full record |
| Impact Factor |
|
Times cited |
|
Open Access |
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| Notes |
|
Approved |
Most recent IF: NA |
| Call Number |
UA @ admin @ c:irua:160484 |
Serial |
5219 |
| Permanent link to this record |
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| Author |
Saberi-Pouya, S. |
| Title |
Many body properties in monolayer and doublelayer black phosphorus |
Type |
Doctoral thesis |
| Year |
2018 |
Publication |
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Abbreviated Journal |
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| Volume |
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Issue |
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Pages |
148 p. |
| Keywords |
Doctoral thesis; Condensed Matter Theory (CMT) |
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Series Issue |
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Edition |
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ISBN |
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Additional Links |
UA library record |
| Impact Factor |
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Times cited |
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Open Access |
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| Notes |
|
Approved |
Most recent IF: NA |
| Call Number |
UA @ admin @ c:irua:151744 |
Serial |
5220 |
| Permanent link to this record |
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| Author |
Domingos, J.L.C. |
| Title |
Study of colloidal systems of anisotropic magnetic particles |
Type |
Doctoral thesis |
| Year |
2018 |
Publication |
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Abbreviated Journal |
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| Volume |
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Issue |
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Pages |
114 p. |
| Keywords |
Doctoral thesis; Condensed Matter Theory (CMT) |
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Edition |
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ISBN |
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Additional Links |
UA library record |
| Impact Factor |
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Times cited |
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Open Access |
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| Notes |
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Approved |
Most recent IF: NA |
| Call Number |
UA @ admin @ c:irua:152284 |
Serial |
5232 |
| Permanent link to this record |
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| Author |
Van der Donck, M. |
| Title |
Excitonic complexes in transition metal dichalcogenides and related materials |
Type |
Doctoral thesis |
| Year |
2019 |
Publication |
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Abbreviated Journal |
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| Volume |
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Issue |
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Pages |
224 p. |
| Keywords |
Doctoral thesis; Condensed Matter Theory (CMT) |
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Edition |
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ISBN |
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Additional Links |
UA library record |
| Impact Factor |
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Times cited |
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Open Access |
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| Notes |
|
Approved |
Most recent IF: NA |
| Call Number |
UA @ admin @ c:irua:162525 |
Serial |
5412 |
| Permanent link to this record |
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| Author |
Bafekry, A.; Stampfl, C.; Shayesteh, S.F.; Peeters, F.M. |
| Title |
Exploiting the novel electronic and magnetic structure of C3Nvia functionalization and conformation |
Type |
A1 Journal article |
| Year |
2019 |
Publication |
Advanced Electronic Materials |
Abbreviated Journal |
Adv Electron Mater |
| Volume |
5 |
Issue |
5 |
Pages |
1900459 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
| Abstract |
2D polyaniline, C3N, is of recent high interest due to its unusual properties and potential use in various technological applications. In this work, through systematic first-principles calculations, the atomic, electronic, and magnetic structure of C3N and the changes induced due to functionalization by the adsorption of hydrogen, oxygen, and fluorine, for different coverages and sites, as well as on formation of nanoribbons including the effect of adsorbed hydrogen and oxygen, and the effect of strain, are investigated. Among other interesting phenomena, for hydrogen adsorption, a semiconductor-to-topological insulator transition, where two Dirac-points appear around the Fermi level, as well as ferromagnetic ordering for both hydrogen and oxygen functionalization, is identified. Considering C3N nanoribbons, adsorption of H leads to significant changes in the electronic properties, such as transforming the structures from semiconductor to metallic. Furthermore, investigating the effect of strain on the physical properties, it is found that the band gap can be significantly altered and controlled. The present findings predict that a wide variation in the magnetic and electronic structure of C3N can be achieved by adatom functionalization and conformation indicating its high potential for use in various technological applications, ranging from catalysis, energy storage, and nanoelectronic devices. |
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Wos |
000486528200001 |
Publication Date |
2019-09-13 |
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Abbreviated Series Title |
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Series Issue |
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Edition |
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| ISSN |
2199-160x |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.193 |
Times cited |
35 |
Open Access |
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| Notes |
; This work was supported by the FLAG-ERA project 2DTRANS and the Flemish Science Foundation (FWO-Vl). In addition, we acknowledge the OpenMX team for OpenMX code. ; |
Approved |
Most recent IF: 4.193 |
| Call Number |
UA @ admin @ c:irua:162790 |
Serial |
5414 |
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| Author |
Vieira De Castro, L. |
| Title |
Properties of quasi particles on two dimensional materials and related structures |
Type |
Doctoral thesis |
| Year |
2019 |
Publication |
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Abbreviated Journal |
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Issue |
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Pages |
79 p. |
| Keywords |
Doctoral thesis; Condensed Matter Theory (CMT) |
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Additional Links |
UA library record |
| Impact Factor |
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Times cited |
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Open Access |
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| Notes |
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Approved |
Most recent IF: NA |
| Call Number |
UA @ admin @ c:irua:161999 |
Serial |
5424 |
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| Author |
Anđelković, M. |
| Title |
O(N) numerical methods for investigating graphene heterostructures and moiré patterns |
Type |
Doctoral thesis |
| Year |
2019 |
Publication |
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Abbreviated Journal |
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| Volume |
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Issue |
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Pages |
207 p. |
| Keywords |
Doctoral thesis; Condensed Matter Theory (CMT) |
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Additional Links |
UA library record |
| Impact Factor |
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Times cited |
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Open Access |
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| Notes |
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Approved |
Most recent IF: NA |
| Call Number |
UA @ admin @ c:irua:165205 |
Serial |
6315 |
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| Author |
Bafekry, A.; Stampfl, C.; Ghergherehchi, M. |
| Title |
Strain, electric-field and functionalization induced widely tunable electronic properties in MoS2/BC3, /C3N and / C3N4 van der Waals heterostructures |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Nanotechnology (Bristol. Print) |
Abbreviated Journal |
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Issue |
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Pages |
295202 pp |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
| Abstract |
In this paper, the effect of BC3, C3N and C3N4BC(3) and MoS2/C(3)N4 heterostructures are direct semiconductors with band gaps of 0.4 and 1.74 eV, respectively, while MoS2/C3N is a metal. Furthermore, the influence of strain and electric field on the electronic structure of these van der Waals heterostructures is investigated. The MoS2/BC3 heterostructure, for strains larger than -4%, transforms it into a metal where the metallic character is maintained for strains larger than -6%. The band gap decreases with increasing strain to 0.35 eV (at +2%), while for strain (>+6%) a direct-indirect band gap transition is predicted to occur. For the MoS2/C3N heterostructure, the metallic character persists for all strains considered. On applying an electric field, the electronic properties of MoS2/C3N4 are modified and its band gap decreases as the electric field increases. Interestingly, the band gap reaches 30 meV at +0.8 V/angstrom, and with increase above +0.8 V/angstrom, a semiconductor-to-metal transition occurs. Furthermore, we investigated effects of semi- and full-hydrogenation of MoS2/C3N and we found that it leads to a metallic and semiconducting character, respectively. |
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Thesis |
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Place of Publication |
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Editor |
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Wos |
000532366000001 |
Publication Date |
2020-04-09 |
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Series Title |
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Abbreviated Series Title |
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Series Issue |
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Edition |
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| ISSN |
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ISBN |
0957-4484 |
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
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Times cited |
19 |
Open Access |
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| Notes |
; This work has supported by the National Research Foundation of Korea(NRF) grant funded by the Korea government(MSIT)(NRF-2017R1A2B2011989). ; |
Approved |
Most recent IF: NA |
| Call Number |
UA @ admin @ c:irua:169523 |
Serial |
6444 |
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| Author |
Bafekry, A.; Stampfl, C.; Peeters, F.M. |
| Title |
The electronic, optical, and thermoelectric properties of monolayer PbTe and the tunability of the electronic structure by external fields and defects |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Physica Status Solidi B-Basic Solid State Physics |
Abbreviated Journal |
Phys Status Solidi B |
| Volume |
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Issue |
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Pages |
2000182-12 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
First‐principles calculations, within the framework of density functional theory, are used to investigate the structural, electronic, optical, and thermoelectric properties of monolayer PbTe. The effect of layer thickness, electric field, strain, and vacancy defects on the electronic and magnetic properties is systematically studied. The results show that the bandgap decreases as the layer thickness increases from monolayer to bulk. With application of an electric field on bilayer PbTe, the bandgap decreases from 70 meV (0.2 V Å⁻¹) to 50 meV (1 V Å⁻¹) when including spin–orbit coupling (SOC). Application of uniaxial strain induces a direct‐to‐indirect bandgap transition for strain greater than +6%. In addition, the bandgap decreases under compressive biaxial strain (with SOC). The effect of vacancy defects on the electronic properties of PbTe is also investigated. Such vacancy defects turn PbTe into a ferromagnetic metal (single vacancy Pb) with a magnetic moment of 1.3 μB, and into an indirect semiconductor with bandgap of 1.2 eV (single Te vacancy) and 1.5 eV (double Pb + Te vacancy). In addition, with change of the Te vacancy concentration, a bandgap of 0.38 eV (5.55%), 0.43 eV (8.33%), and 0.46 eV (11.11%) is predicted. |
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Wos |
000527679200001 |
Publication Date |
2020-04-23 |
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Series Title |
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Abbreviated Series Title |
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Series Issue |
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Edition |
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| ISSN |
0370-1972 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
1.6 |
Times cited |
37 |
Open Access |
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| Notes |
; This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korea government (MSIT) (NRF-2017R1A2B2011989). In addition, this work was supported by the FLAG-ERA project 2DTRANS TMD and the Flemish Science Foundation (FWO-Vl). The authors are thankful for comments by Mohan Verma from the Computational Nanoionics Research Lab, Department of Applied Physics, Bhilai, India and to Francesco Buonocore from ENEA, Casaccia Research Centre, Rome, Italy. ; |
Approved |
Most recent IF: 1.6; 2020 IF: 1.674 |
| Call Number |
UA @ admin @ c:irua:168730 |
Serial |
6502 |
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| Author |
Bafekry, A. |
| Title |
Investigation of the effects of defects and impurities on nanostructures consisting of Group IV and V elements using First-principles calculations |
Type |
Doctoral thesis |
| Year |
2020 |
Publication |
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Abbreviated Journal |
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Issue |
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Pages |
126 p. |
| Keywords |
Doctoral thesis; Condensed Matter Theory (CMT) |
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Additional Links |
UA library record |
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Times cited |
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Open Access |
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Approved |
Most recent IF: NA |
| Call Number |
UA @ admin @ c:irua:168738 |
Serial |
6554 |
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| Author |
Conti, S. |
| Title |
Multi-band superfluidity and BEC-BCS crossover in novel ultrathin materials |
Type |
Doctoral thesis |
| Year |
2020 |
Publication |
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Abbreviated Journal |
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Issue |
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Pages |
123 p. |
| Keywords |
Doctoral thesis; Sociology; History; Condensed Matter Theory (CMT) |
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Additional Links |
UA library record |
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Times cited |
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Open Access |
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Approved |
Most recent IF: NA |
| Call Number |
UA @ admin @ c:irua:169036 |
Serial |
6565 |
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| Author |
Bafekry, A.; Van Nguyen, C.; Stampfl, C.; Akgenc, B.; Ghergherehchi, M. |
| Title |
Oxygen vacancies in the single layer of Ti₂CO₂ MXene: effects of gating voltage, mechanical strain, and atomic impurities |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Physica Status Solidi B-Basic Solid State Physics |
Abbreviated Journal |
Phys Status Solidi B |
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Issue |
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Pages |
2000343-2000349 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Herein, using first-principles calculations the structural and electronic properties of the Ti(2)CO(2)MXene monolayer with and without oxygen vacancies are systematically investigated with different defect concentrations and patterns, including partial, linear, local, and hexagonal types. The Ti(2)CO(2)monolayer is found to be a semiconductor with a bandgap of 0.35 eV. The introduction of oxygen vacancies tends to increase the bandgap and leads to electronic phase transitions from nonmagnetic semiconductors to half-metals. Moreover, the semiconducting characteristic of O-vacancy Ti(2)CO(2)can be adjusted via electric fields, strain, and F-atom substitution. In particular, an electric field can be used to alter the nonmagnetic semiconductor of O-vacancy Ti(2)CO(2)into a magnetic one or into a half-metal, whereas the electronic phase transition from a semiconductor to metal can be achieved by applying strain and F-atom substitution. The results provide a useful guide for practical applications of O-vacancy Ti(2)CO(2)monolayers in nanoelectronic and spinstronic nanodevices. |
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Place of Publication |
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Wos |
000571060800001 |
Publication Date |
2020-09-04 |
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Series Title |
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Abbreviated Series Title |
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Series Issue |
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Edition |
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| ISSN |
0370-1972 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
1.6 |
Times cited |
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Open Access |
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| Notes |
; This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korean government (MSIT) (NRF-2017R1A2B2011989). ; |
Approved |
Most recent IF: 1.6; 2020 IF: 1.674 |
| Call Number |
UA @ admin @ c:irua:171948 |
Serial |
6576 |
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| Author |
Vanherck, J. |
| Title |
Spontaneous and induced magnetisation in two-dimensional and bulk Heisenberg ferromagnets : a quantum mechanical treatment |
Type |
Doctoral thesis |
| Year |
2020 |
Publication |
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Abbreviated Journal |
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Issue |
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Pages |
160 p. |
| Keywords |
Doctoral thesis; Condensed Matter Theory (CMT) |
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Additional Links |
UA library record |
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Times cited |
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Open Access |
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Approved |
Most recent IF: NA |
| Call Number |
UA @ admin @ c:irua:171875 |
Serial |
6612 |
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| Author |
Bafekry, A.; Yagmurcukardes, M.; Akgenc, B.; Ghergherehchi, M.; Nguyen, C. |
| Title |
Van der Waals heterostructures of MoS₂ and Janus MoSSe monolayers on graphitic boron-carbon-nitride (BC₃, C₃N, C₃N₄ and C₄N₃) nanosheets: a first-principles study |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Journal Of Physics D-Applied Physics |
Abbreviated Journal |
J Phys D Appl Phys |
| Volume |
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Issue |
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Pages |
1-10 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
In this work, we extensively investigate the structural and electronic properties of van der Waals heterostructures (HTs) constructed by MoS${2}$/$BC3$, MoS${2}$/$C3N$, MoS${2}$/$C3N4$, MoS${2}$/$C4N3$ and those using Janus MoSSe instead of MoS$2$ by performing density functional theory calculations. The electronic band structure calculations and the corresponding partial density of states reveal that the significant changes are driven by quite strong layer-layer interaction between the constitutive layers. Our results show that although all monolayers are semiconductors as free-standing layers, the MoS${2}$/$C3N$ and MoS${2}$/$C4N3$ bilayer HTs display metallic behavior as a consequence of transfer of charge carriers between two constituent layers. In addition, it is found that in MoSSe/$C3N$ bilayer HT, the degree of metallicity is affected by the interface chalcogen atom type when Se atoms are facing to $C3N$ layer, the overlap of the bands around the Fermi level is smaller. Moreover, the half-metallic magnetic $C4N3$ is shown to form magnetic half-metallic trilayer HT with MoS$2$ independent of the stacking sequence, i.e. whether it is sandwiched or two $C4N3$ layer encapsulate MoS$2$ layer. We further analyze the trilayer HTs in which MoS$2$ is encapsulated by two different monolayers and it is revealed that at least with one magnetic monolayer, it is possible to construct a magnetic trilayer. While the trilayer of $C4N3$/MoS${2}$/$BC3$ and $C4N3$/MoS${2}$/$C3N4$ exhibit half-metallic characteristics, $C4N3$/MoS${_2}$/$C3$N possesses a magnetic metallic ground state. Overall, our results reveal that holly structures of BCN crystals are suitable for heterostructure formation even over van der Waals type interaction which significantly changes electronic nature of the constituent layers. |
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Wos |
000543344800001 |
Publication Date |
2020-04-07 |
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Series Title |
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Abbreviated Series Title |
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Series Issue |
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Edition |
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| ISSN |
0022-3727 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.4 |
Times cited |
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Open Access |
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| Notes |
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Approved |
Most recent IF: 3.4; 2020 IF: 2.588 |
| Call Number |
UA @ admin @ c:irua:169754 |
Serial |
6651 |
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| Author |
Saniz, R.; Bekaert, J.; Partoens, B.; Lamoen, D. |
| Title |
First-principles study of defects at Σ3 grain boundaries in CuGaSe2 |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Solid State Communications |
Abbreviated Journal |
Solid State Commun |
| Volume |
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Issue |
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Pages |
114263 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Electron microscopy for materials research (EMAT) |
| Abstract |
We present a first-principles computational study of cation–Se 3 (112) grain boundaries in CuGaSe. We discuss the structure of these grain boundaries, as well as the effect of native defects and Na impurities on their electronic properties. The formation energies show that the defects will tend to form preferentially at the grain boundaries, rather than in the grain interiors. We find that in Ga-rich growth conditions Cu vacancies as well as Ga at Cu and Cu at Ga antisites are mainly responsible for having the equilibrium Fermi level pinned toward the middle of the gap, resulting in carrier depletion. The Na at Cu impurity in its +1 charge state contributes to this. In Ga-poor growth conditions, on the other hand, the formation energies of Cu vacancies and Ga at Cu antisites are comparatively too high for any significant influence on carrier density or on the equilibrium Fermi level position. Thus, under these conditions, the Cu at Ga antisites give rise to a -type grain boundary. Also, their formation energy is lower than the formation energy of Na at Cu impurities. Thus, the latter will fail to act as a hole barrier preventing recombination at the grain boundary, in contrast to what occurs in CuInSe grain boundaries. We also discuss the effect of the defects on the electronic properties of bulk CuGaSe, which we assume reflect the properties of the grain interiors. |
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Wos |
000652668500013 |
Publication Date |
2021-03-12 |
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Series Title |
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Abbreviated Series Title |
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Series Issue |
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Edition |
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| ISSN |
0038-1098 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
1.554 |
Times cited |
1 |
Open Access |
OpenAccess |
| Notes |
Fwo; We acknowledge the financial support of FWO-Vlaanderen, Belgium through project G.0150.13. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by FWO-Vlaanderen and the Flemish Government-department EWI. |
Approved |
Most recent IF: 1.554 |
| Call Number |
EMAT @ emat @c:irua:176544 |
Serial |
6703 |
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