Title
Ab initio study of shallow acceptors in bixbyite <tex>$V_{2}O_{3}$</tex>
Author
Faculty/Department
Faculty of Sciences. Physics
Publication type
article
Publication
New York, N.Y. :American Institute of Physics ,
Subject
Physics
Source (journal)
Journal of applied physics / American Institute of Physics. - New York, N.Y., 1937, currens
Volume/pages
117(2015) :1 , 6 p.
ISSN
0021-8979
1089-7550
0021-8979
Article Reference
015703
Carrier
E-only publicatie
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
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.
Full text (open access)
https://repository.uantwerpen.be/docman/irua/cc4294/9324.pdf
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