| Records |
| 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 |
| Volume |
|
Issue |
|
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. |
| 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 |
000571060800001 |
Publication Date |
2020-09-04 |
| 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 |
0370-1972 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
1.6 |
Times cited |
|
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 |
| Permanent link to this record |
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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 |
|
Issue |
|
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. |
| 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 |
000527679200001 |
Publication Date |
2020-04-23 |
| 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 |
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 |
|
| 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 |
| Permanent link to this record |
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| Author |
Verberck, B.; Michel, K.H. |
| Title |
Anisotropic packing of C-70 molecules in carbon nanotubes |
Type |
A1 Journal article |
| Year |
2007 |
Publication |
Physica status solidi B-basic solid state physics |
Abbreviated Journal |
Phys Status Solidi B |
| Volume |
244 |
Issue |
11 |
Pages |
4279-4282 |
| Keywords |
A1 Journal article; 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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| Language |
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Wos |
000251355800092 |
Publication Date |
2007-10-19 |
| 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 |
0370-1972;1521-3951; |
ISBN |
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Additional Links |
UA library record; WoS full record |
| Impact Factor |
1.674 |
Times cited |
|
Open Access |
|
| Notes |
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Approved |
Most recent IF: 1.674; 2007 IF: 1.071 |
| Call Number |
UA @ lucian @ c:irua:67350 |
Serial |
128 |
| Permanent link to this record |
