Theoretical studies of Cd vacancies and vacancy-chlorine complexes in CdTe and Cd(1-x)Zn(x)Te

Yia-Chung Chang; Ralph B. James

doi:10.1117/12.366603

19 October 1999 Theoretical studies of Cd vacancies and vacancy-chlorine complexes in CdTe and Cd_1-xZn_xTe

Yia-Chung Chang, Ralph B. James

Author Affiliations +

Proceedings Volume 3768, Hard X-Ray, Gamma-Ray, and Neutron Detector Physics; (1999) https://doi.org/10.1117/12.366603
Event: SPIE's International Symposium on Optical Science, Engineering, and Instrumentation, 1999, Denver, CO, United States

Abstract

The electronic structures of Cd vacancy and vacancy-Cl pair in CdTe and Cd_1-xZn_xTe are studied with both an ab initio pseudopotential method and an empirical tight- binding method. Ad hoc model potentials were added to simulate the many-body self energy correction to the band structure in order to obtain the correct band gaps at high symmetry points. The local geometries of defects are first determined by the ab initio method with the use of an eight- atom supercell. The band structures of the supercell system are also calculated via an empirical tight-binding model with interaction parameters among atoms surrounding the defect site adjusted to fit the corresponding results obtained from the ab initio method. The tight-binding method is then used to calculate the defect levels for a much larger supercell consisting of CdTe or CdZnTe. The resulting defect levels are in fair agreement with available experimental data.

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Yia-Chung Chang and Ralph B. James "Theoretical studies of Cd vacancies and vacancy-chlorine complexes in CdTe and Cd_1-xZn_xTe", Proc. SPIE 3768, Hard X-Ray, Gamma-Ray, and Neutron Detector Physics, (19 October 1999); https://doi.org/10.1117/12.366603

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