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

Abstract

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.

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

Citation Formats

Sarmadian, N., E-mail: nasrin.sarmadian@uantwerpen.be, Saniz, R., Partoens, B., and Lamoen, D. Ab initio study of shallow acceptors in bixbyite V{sub 2}O{sub 3}. United States: N. p., 2015. Web. doi:10.1063/1.4905316.
Sarmadian, N., E-mail: nasrin.sarmadian@uantwerpen.be, Saniz, R., Partoens, B., & Lamoen, D. Ab initio study of shallow acceptors in bixbyite V{sub 2}O{sub 3}. United States. doi:10.1063/1.4905316.
Sarmadian, N., E-mail: nasrin.sarmadian@uantwerpen.be, Saniz, R., Partoens, B., and Lamoen, D. Wed . "Ab initio study of shallow acceptors in bixbyite V{sub 2}O{sub 3}". United States. doi:10.1063/1.4905316.
@article{osti_22399239,
title = {Ab initio study of shallow acceptors in bixbyite V{sub 2}O{sub 3}},
author = {Sarmadian, N., E-mail: nasrin.sarmadian@uantwerpen.be and Saniz, R. and Partoens, B. and Lamoen, D.},
abstractNote = {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.},
doi = {10.1063/1.4905316},
journal = {Journal of Applied Physics},
number = 1,
volume = 117,
place = {United States},
year = {Wed Jan 07 00:00:00 EST 2015},
month = {Wed Jan 07 00:00:00 EST 2015}
}