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

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‚ÄČeV, so that they might also lead to p-type conductivity.
Authors:
; ; ;  [1]
  1. CMT and EMAT, Departement Fysica, Universiteit Antwerpen, Groenenborgerlaan 171, B-2020 Antwerpen (Belgium)
Publication Date:
OSTI Identifier:
22399239
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 117; Journal Issue: 1; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
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