Valence Illustration for Large Structure: A Fast Empritical Approach Based on Bond-Valence Method

Abstract

Point defects in semiconductors cause many considerable behaviours of these materials. This article introduces a procedure for modelling of point defects using a structural approach often referred to as a bond-valence method. This method minimalizes the computation cost and facilitates a contruction of complex 3D images  illustrating the point defects, including the charge distribution map at contact interfaces. This method also provides a convenient way to estimate the carrier density and defect locations, it visualizes a dynamics of valence relocation under thermal fluctuation