Publication
Physical Review B
Paper

Native defects and self-compensation in ZnSe

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Abstract

Wide-band-gap semiconductors typically can be doped either n type or p type, but not both. Compensation by native point defects has often been invoked as the source of this difficulty. We examine the wide-band-gap semiconductor ZnSe with first-principles total-energy calculations, using a mixed-basis program for an accurate description of the material. Formation energies are calculated for all native point defects in all relevant charge states; the effects of relaxation energies and vibrational entropies are investigated. The results conclusively show that native-point-defect concentrations are too low to cause compensation in stoichiometric ZnSe. We further find that, for nonstoichiometric ZnSe, native point defects compensate both n-type and p-type material; thus deviations from stoichiometry cannot explain why ZnSe can be doped only one way. © 1992 The American Physical Society.

Date

15 May 1992

Publication

Physical Review B

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