First-principles studies of defect behaviour in bismuth germanate.

ABSTRACT: Intrinsic defects are known to greatly affect the structural and electronic properties of scintillators thereby impacting performance when these materials are in operation. In order to overcome this effect, an understanding of the defect process is required for the design of more stable materials. Here we employed density functional theory calculations and the PBE0 hybrid functional to study the structural, electronic,defect process and optical properties of [Formula: see text] (BGO), a well know material used as scintillator. We examined possible intrinsic defects and calculated their formation energy and their impact on the properties that affect the scintillation process. Furthermore, we investigated the effect and role of rare earth element (REE = Nd, Pr, Ce and Tm) doping on the prope

SUBMITTER: Akande SO 

PROVIDER: S-EPMC9492720 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature