Theoretical study of the group-IV antisite acceptor defects in CdGeAs2

Abstract

Native and impurity antisite point defects in CdGeAs2 are studied here using an embedded quantum cluster model based on density functional theory. The calculated geometric relaxations and spin densities of the antisite defects considered here show a clear and distinct difference in the nature of native (i.e. [GeAs]) and impurity (i.e. [CAs] and [SiAs]) antisite defects in CdGeAs2. For the native antisite acceptor, the hole appears to be delocalized in contrast to impurity antisites where the hole is mainly localized at the acceptor site.

Aurora Costales Castro

Associate Professor

Associate Professor of Physical Chemistry at the University of Oviedo. Her research applies quantum chemical topology to study chemical bonding in solids, clusters, and molecular systems.