Publication
Title
Ab initio study of shallow acceptors in bixbyite $V_{2}O_{3}$
Author
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.
Language
English
Source (journal)
Journal of applied physics / American Institute of Physics. - New York, N.Y., 1937, currens
Publication
New York, N.Y. : American Institute of Physics, 2015
ISSN
0021-8979 [print]
1089-7550 [online]
Volume/pages
117:1(2015), 6 p.
Article Reference
015703
ISI
000347958600067
Medium
E-only publicatie
Full text (Publishers DOI)
Full text (open access)
UAntwerpen
 Faculty/Department Research group Publication type Subject Affiliation Publications with a UAntwerp address