A novel anion interstitial defect structure in zinc-blende materials: A first-principles study

Department of Applied Physics and the MOE Key Laboratory for Nonequilibrium Synthesis and Modulation of Condensed Matter, Xi'an Jiaotong University - Xi'an, Shaanxi 710049, China

^(a) yelongwu@mail.xjtu.edu.cn

Received: 8 March 2016
Accepted: 5 May 2016

Abstract

The low-formation energy structure of anion interstitial defect in zinc-blende materials is usually identified as the tetrahedron central structure where the anion interstitial atom is surrounded by four countercation atoms. A line-type anion interstitial defect structure , however, is found to be lower in energy than the tetrahedron central anion interstitial defect structure by first-principles calculations. By analyzing the structural and electronical characters of this line-type defect in relative compounds of zinc-blende materials, we attribute this to the electronegativity shift trends and the bond forming, which lead to the hybridization types varying from sp³ to sp-like and ending at sp.