Metal-Dimer Atomic Reconstruction Leading to Deep Donor States of the Anion Vacancy in II-VI and Chalcopyrite Semiconductors

Stephan Lany and Alex Zunger
Phys. Rev. Lett. 93, 156404 – Published 5 October 2004

Abstract

First-principles total-energy calculations reveal a novel local atomic reconstruction mode around anion vacancies in II-VI and chalcopyrite compounds resulting from the formation of metal dimers. As a consequence, the neutral Se vacancy has an unexpected low symmetry in ZnSe and becomes a deep donor in both ZnSe and CuGaSe2, contrary to the common belief regarding chalcopyrites. The calculated optical transition energies explain the hitherto puzzling absorption bands observed in the classic experiments of the color center in ZnS.

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  • Received 13 April 2004

DOI:https://doi.org/10.1103/PhysRevLett.93.156404

©2004 American Physical Society

Authors & Affiliations

Stephan Lany and Alex Zunger

  • National Renewable Energy Laboratory, Golden, Colorado 80401, USA

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Issue

Vol. 93, Iss. 15 — 8 October 2004

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