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 language | American English |
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Article number | 156404 |
Pages (from-to) | 156404-1-156404-4 |
Number of pages | 4 |
Journal | Physical Review Letters |
Volume | 93 |
Issue number | 15 |
DOIs | |
State | Published - 8 Oct 2004 |
NREL Publication Number
- NREL/JA-590-37445