Ab initio study of shallow acceptors in bixbyite V{sub 2}O{sub 3}
Journal Article
·
· Journal of Applied Physics
- CMT and EMAT, Departement Fysica, Universiteit Antwerpen, Groenenborgerlaan 171, B-2020 Antwerpen (Belgium)
We present the results of our study on p-type dopability of bixbyite V{sub 2}O{sub 3} 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 V{sub 2}O{sub 3} 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.
- OSTI ID:
- 22399239
- Journal Information:
- Journal of Applied Physics, Journal Name: Journal of Applied Physics Journal Issue: 1 Vol. 117; ISSN JAPIAU; ISSN 0021-8979
- Country of Publication:
- United States
- Language:
- English
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