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 , 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.
- Received 13 April 2004
DOI:https://doi.org/10.1103/PhysRevLett.93.156404
©2004 American Physical Society