透明导电氧化物CuScO_2的密度泛函理论研究  

Density functional theory study on transparent conductive oxide CuScO_2

作　　者：方志杰[1,2] 莫曼[1] 朱基珍[1] 杨浩[1] 

机构地区：[1]广西工学院信息与计算科学系,柳州545006 [2]中国科学院半导体研究所,北京100083

出　　处：《物理学报》2012年第22期415-420,共6页Acta Physica Sinica

基　　金：国家自然科学基金(批准号:11147195);广西理工科学实验中心经费(批准号:LGZXKF201204);广西教育厅科研项目(批准号:200103YB102)资助的课题~~

摘　　要：本文利用基于第一性原理的广义梯度近似方法分析研究透明导电氧化物CuScO2能带结构、态密度和杂质能级.计算结果表明,CuScO2的价带区主要由Cu的3d态和O的2p态构成,而导带区主要由Sc的3d态组成.在进行+U修正之后,随着U参量的增加,CuScO2的导带区发生分裂导致导带扩大,带隙也随之扩大,表明+U计算能较好地改进CuScO2带隙值;本文还比较分析了各种掺杂元素在CuScO2的杂质能级,发现Mg原子替位掺杂Sc能有效改善CuScO2的p型导电性能.Using the first-principle method within the generalized gradient approximation, in this paper we study the band structure, state density and doping level of transparent conductive oxide CuScO2. The calculated results show that the valence band of CuScO2 is composed mainly of 3d of Cu, and 2p of O; while the conduct band is comprised mainly of 3d of Sc. Through the ＋ U correction, with the increase of the value of U, the conduct band of CuScO2 becomes split, and results in the enlarged band gap, which shows that the ＋U correction can improve the band gap of CuScO2. By comparing all kinds of dopant level in CuScO2, it found that the substitution of Mg for Sc can effectively improve the p-type conductivity in CuScO2.

关 键 词：CuScO2 能带结构 电子结构 

分 类 号：O469[理学—凝聚态物理]