Modeling of the Properties of Dopants in the NLO Semiconductor CdGeAs2

Abstract

AbstractThe results of a shell-model study on CdGeAs2 doped with Cu, Ag, B, Al, Ga, and In are presented here. The pairwise interatomic potential terms representing the interaction of dopants with the host lattice ions are derived using first principle methods while empirical fitting methods are used for the host-lattice potentials. Defect calculations based on Mott-Littleton methodology predict small binding energies for Cu and Ag substituting Cd in the lattice which are in agreement with the available experimental data. The group III dopants (i.e. B, Al, Ga and In) at the Ge site are predicted to have large binding energies for a hole placing acceptor levels in the middle of the band gap.