Effect of vacancy defects on electronic properties and activation of sphalerite（110） surface by first-principles

• Published in: Transactions of Nonferrous Metals Society of China Vol. 20; no. 3; pp. 502 - 506
• Main Author: 陈建华 陈晔 李玉琼
• Format: Journal Article
• Language: English
• Published: 2010
• Subjects: 密度泛函理论; 电子性质; 空位缺陷; 第一原理; 表面状态; 计算结果; 闪锌矿
• ISSN: 1003-6326

The electronic properties of sphalerite（110） surface with Zn-vacancy and S-vacancy were calculated by using density-functional theory,and the effects of vacancy defect on the copper activation of sphalerite were investigated.The calculated results indicate that surface state occurs in the band gap of Zn-vacancy sphalerite,which is from the contribution of S 3p orbital at the first layer of the surface.The presence of S-vacancy results in surface state appearing near the Fermi level and the bottom of conductor band,which are composed of S 3p and Zn 4s orbital,respectively.The surface structure of Zn-vacancy sphalerite is more stable than S-vacancy surface due to the occupation of Zn-vacancy by Cu atoms;hence,the substitution reaction of Cu for Zn vacancy is easier than the substitution of Cu for Zn atoms with S-vacancy surface.