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

作者：Yin, Yuan; Chen, Guangde; Ye, Honggang; Duan, Xiangyang; Zhu, Youzhang; Wu, Yelong^*

来源：EPL, 2016, 114(3): 36001.

DOI：10.1209/0295-5075/114/36001

• LIGHT-EMITTING DIODE
• CONDUCTIVITY
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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 AD(i)(l), 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 sp(3) to sp-like and ending at sp.

• 出版日期2016-5
• 单位西安交通大学