Ab initio study of shallow acceptors in bixbyite V2O3

作者：Sarmadian N^*; Saniz R; Partoens B; Lamoen D

来源：Journal of Applied Physics, 2015, 117(1): 015703.

DOI：10.1063/1.4905316

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.

• 出版日期2015-1-7