不同浓度S掺杂2H-CuInO_(2)的第一性原理研究  

First-principles Study of S-doped 2H-CuInO_(2)at Different Concentrations

作　　者：张校坚 刘文婷[1] ZHANG Xiao-jian;LIU Wen-ting(School of Materials Science and Engineering,Xi’an Shiyou University,Xi’an 710065,China)

机构地区：[1]西安石油大学材料科学与工程学院,陕西西安710065

出　　处：《全面腐蚀控制》2023年第5期78-81,共4页Total Corrosion Control

基　　金：国家自然科学基金项目(51902252);西安石油大学研究生创新与实践能力培养项目(YCS22112062)。

摘　　要：本文采用基于第一性原理的密度泛函理论(DFT)平面波超软赝势方法,对1.04%、1.39%、2.08%掺杂浓度下2H-CuInO_(2)的能带结构和电子态密度进行了理论计算研究。结果表明:随着掺杂浓度的提高,S的掺杂使纯净的2H-CuInO_(2)能带结构中价带顶的位置被改变,并使其带隙降低。另外S的杂质能级在2H-CuInO_(2)中属于浅能级杂质,会参与费米能级的形成,说明S的掺杂可以提高2H-CuInO_(2)的导电率。In this paper,the ultra-soft pseudo potential method of plane wave based on density functional theory(DFT)is used to calculate the band structure and electron state density of 2H-CuInO_(2)at 1.04%,1.39%and 2.08%doping concentrations.The results show that with the increase of doping concentration,S doping changes the position of the valence band maximum in the pure 2H-CuInO_(2)band structure and reduces its bandgap.In addition,the impurity level of S in 2H-CuInO_(2)belongs to a shallow level impurity and participates in the formation of the Fermi level,indicating that S doping can increase the conductivity of 2H-CuInO_(2).

关 键 词：2H-CuInO_(2) 掺杂 能带结构 电子态密度 

分 类 号：TB34[一般工业技术—材料科学与工程]