Native defects and self-compensation in ZnSe

D. B. Laks, C. G. Van de Walle, G. F. Neumark, P. E. Blöchl, and S. T. Pantelides
Phys. Rev. B 45, 10965 – Published 15 May 1992
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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.

  • Received 27 December 1991

DOI:https://doi.org/10.1103/PhysRevB.45.10965

©1992 American Physical Society

Authors & Affiliations

D. B. Laks

  • Division of Metallurgy and Materials Science, Columbia University, New York, New York 10027
  • IBM Thomas J. Watson Research Center, Yorktown Heights, New York 10598

C. G. Van de Walle

  • Philips Laboratories, Briarcliff Manor, New York 10510

G. F. Neumark

  • Division of Metallurgy and Materials Science, Columbia University, New York, New York 10027

P. E. Blöchl and S. T. Pantelides

  • IBM Thomas J. Watson Research Center, Yorktown Heights, New York 10598

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Vol. 45, Iss. 19 — 15 May 1992

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