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

Stephan Lany, Alex Zunger

Research output: Contribution to journalArticlepeer-review

60 Scopus Citations

Abstract

The nonsymmetric atomic relaxation patterns induced by the formation of stable metal-metal-dimer bonds were identified as the energetically favorable reconstruction of the neutral anion vacancy in ZnSe, ZnS, CuGaSe2, and CuInSe2. The atomic relaxation alter the energy of the defect orbitals, rendering the anion vacancy a deep defect. A local atomic reconstruction mode around anion vacancies in II-VI and a chalcopyrite compounts resulting from the formation of metal dimers are revealed by first-principles total-energy calculations. The neutral Se vacancy was found to have a low symmetry in ZnSe and CuGaSe2.

Original languageAmerican English
Article number156404
Pages (from-to)156404-1-156404-4
Number of pages4
JournalPhysical Review Letters
Volume93
Issue number15
DOIs
StatePublished - 8 Oct 2004

NREL Publication Number

  • NREL/JA-590-37445

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