Ab initio study of shallow acceptors in bixbyite V{sub 2}O{sub 3}

Journal Article · Wed Jan 07 00:00:00 EST 2015 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.4905316· OSTI ID:22399239

Saniz, R.; Partoens, B.; Lamoen, D. ^[1]

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1. 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, Vol. 117, Issue 1; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-8979
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
BINDING ENERGY
DENSITY FUNCTIONAL METHOD
DOPED MATERIALS
ELECTRIC CONDUCTIVITY
EV RANGE
MAGNESIUM COMPOUNDS
OXYGEN
P-TYPE CONDUCTORS
VACANCIES
VANADIUM
VANADIUM OXIDES