Bistability of Cation Interstitials in II-VI Semiconductors [electronic resource].
Published
Washington, D.C. : United States. Dept. of Energy, 2005. Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy.
The stability of cation interstitials in II-VI semiconductors is studied using ab initio methods. We find that interstitials in the neutral charge state are more stable in the tetrahedral interstitial site near the cation, whereas in the (2+) charge state, they are more stable near the anion. The diffusion energy barrier changes when the defect charge state changes. Therefore, if electrons/holes are taken from the defect level by light, changing its charge state, the interstitial atom will be able to diffuse almost spontaneously due to a reduced diffusion barrier.