Defect physics of the CuInSe2 chalcopyrite semiconductor

S. B. Zhang, Su-Huai Wei, Alex Zunger, and H. Katayama-Yoshida
Phys. Rev. B 57, 9642 – Published 15 April 1998
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Abstract

We studied the defect physics in CuInSe2, a prototype chalcopyrite semiconductor. We showed that (i) it takes much less energy to form a Cu vacancy in CuInSe2 than to form cation vacancies in II-VI compounds (ii) defect formation energies vary considerably both with the Fermi energy and with the chemical potential of the atomic species, and (iii) the defect pairs such as (2VCu+InCu2+) and (2CuIn2+InCu2+) have particularly low formation energies (under certain conditions, even exothermic). Using (i)–(iii), we (a) explain the existence of unusual ordered compounds CuIn5Se8, CuIn3Se5, Cu2In4Se7, and Cu3In5Se9 as a repeat of a single unit of (2VCu+InCu2+) pairs for each n=4, 5, 7, and 9 units, respectively, of CuInSe2; (b) attribute the very efficient p-type self-doping ability of CuInSe2 to the exceptionally low formation energy of the shallow defect Cu vacancies; (c) explained in terms of an electronic passivation of the InCu2+ by 2VCu the electrically benign character of the large defect population in CuInSe2. Our calculation leads to a set of new assignment of the observed defect transition energy levels in the band gap. The calculated level positions agree rather well with available experimental data.

  • Received 15 October 1997

DOI:https://doi.org/10.1103/PhysRevB.57.9642

©1998 American Physical Society

Authors & Affiliations

S. B. Zhang, Su-Huai Wei, and Alex Zunger

  • National Renewable Energy Laboratory, Golden, Colorado 80401

H. Katayama-Yoshida

  • The Institute of Scientific and Industrial Research, Osaka University, Osaka 567, Japan

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Issue

Vol. 57, Iss. 16 — 15 April 1998

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