Charge Localization in Defective BiVO₄

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