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Proceedings Paper

Theoretical studies of Cd vacancies and vacancy-chlorine complexes in CdTe and Cd1-xZnxTe
Author(s): Yia-Chung Chang; Ralph B. James
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Paper Abstract

The electronic structures of Cd vacancy and vacancy-Cl pair in CdTe and Cd1-xZnxTe 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.

Paper Details

Date Published: 19 October 1999
PDF: 11 pages
Proc. SPIE 3768, Hard X-Ray, Gamma-Ray, and Neutron Detector Physics, (19 October 1999); doi: 10.1117/12.366603
Show Author Affiliations
Yia-Chung Chang, Univ. of Illinois/Urbana-Champaign (United States)
Ralph B. James, Sandia National Lab. (United States)


Published in SPIE Proceedings Vol. 3768:
Hard X-Ray, Gamma-Ray, and Neutron Detector Physics
Ralph B. James; Richard C. Schirato, Editor(s)

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