Charge Localization in Defective BiVO4
Artikel i vetenskaplig tidskrift, 2022

We study the native defects in bismuth vanadate using hybrid density functional theory. We pay special attention to where excess charges localize by considering different polaronic distortions and find that charge localization has a profound effect on the local chemical environment around certain defects. In particular, oxygen dimerization may occur in the presence of acceptor defects. On the basis of Fermi level pinning due to compensation between donors and acceptors we additionally find that intrinsic p-type conductivity is difficult to achieve in BiVO4, in good agreement with experimental observations. Our results give new insights into the defect chemistry of bismuth vanadate and act as a guide for future studies on defects in complex metal oxides.


Nicklas Österbacka

Chalmers, Fysik, Kondenserad materie- och materialteori

Francesco Ambrosio

Istituto Italiano di Tecnologia

Universita degli Studi di Salerno

Consiglo Nazionale Delle Richerche

Julia Wiktor

Chalmers, Fysik, Kondenserad materie- och materialteori

Journal of Physical Chemistry C

1932-7447 (ISSN) 1932-7455 (eISSN)

Vol. 126 6 2960-2970

Atomistisk design av fotoadsorberande material

Vetenskapsrådet (VR) (2019-03993), 2020-01-01 -- 2023-12-31.


Annan fysik

Teoretisk kemi

Den kondenserade materiens fysik



Mer information

Senast uppdaterat