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Modeling of the Properties of Dopants in the NLO Semiconductor CdGeAs2

Published online by Cambridge University Press:  10 February 2011

Ravindra Pandey
Affiliation:
Michigan Technological University, Houghton, MI (pandey@mtu.edu).
Melvin C. Ohmer
Affiliation:
Air Force Research Laboratory, Wright Patterson AFB, OH.
A. Costales
Affiliation:
Universidad de Oviedo, Oviedo, Spain.
J. M. Recio
Affiliation:
Universidad de Oviedo, Oviedo, Spain.
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Abstract

The 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.

Type
Research Article
Copyright
Copyright © Materials Research Society 2000

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