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| Author | Sarmadian, N.; Saniz, R.; Partoens, B.; Lamoen, D. | ||||
| Title | Ab initio study of shallow acceptors in bixbyite V2O3 | Type | A1 Journal article | ||
Year  |
2015 | Publication | Journal of applied physics | Abbreviated Journal | J Appl Phys |
| Volume | 117 | Issue | 117 | Pages | 015703 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract | We present the results of our study on p-type dopability of bixbyite V2O3 using the Heyd, Scuseria, and Ernzerhof hybrid functional (HSE06) within the density functional theory (DFT) formalism. We study vanadium and oxygen vacancies as intrinsic defects and substitutional Mg, Sc, and Y as extrinsic defects. We find that Mg substituting V acts as a shallow acceptor, and that oxygen vacancies are electrically neutral. Hence, we predict Mg-doped V2O3 to be a p-type conductor. Our results also show that vanadium vacancies are relatively shallow, with a binding energy of 0.14 eV, so that they might also lead to p-type conductivity. | ||||
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| Publisher | American Institute of Physics | Place of Publication | New York, N.Y. | Editor | |
| Language | Wos | 000347958600067 | Publication Date | 2015-01-05 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0021-8979;1089-7550; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.068 | Times cited | 3 | Open Access | |
| Notes | FWO G015013; Hercules | Approved | Most recent IF: 2.068; 2015 IF: 2.183 | ||
| Call Number | c:irua:122728 | Serial | 35 | ||
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