In掺杂ZnO电子结构的第一性原理研究  

First-principles study on electronic structure of In-doped wurtzite ZnO

作　　者：刘小村[1] 季燕菊[1] 赵俊卿[1] 刘立强[2] 孙兆鹏[3] 董和磊[4] 

机构地区：[1]山东建筑大学理学院,济南250101 [2]山东建筑大学材料科学与工程学院,济南250101 [3]山东大学物理学院,济南250100 [4]山东师范大学物理与电子科学学院,济南250014

出　　处：《物理学报》2010年第7期4925-4929,共5页Acta Physica Sinica

基　　金：山东省优秀中青年科学家科研奖励基金(批准号:2006BSB01447)资助的课题~~

摘　　要：采用第一性原理平面波超软赝势,计算了纤锌矿ZnO和不同掺杂量下In掺杂ZnO晶体的能带结构、态密度和分波态密度.计算表明,In的掺杂导致ZnO禁带宽度变窄.随着掺杂量的增大,InxZn1-xO的导带底和价带顶同时下降,但是导带底比价带顶下降得多,这导致了带隙的变窄.此外,In掺杂使晶胞晶格常数增大,这对带隙的变窄也有一定作用.The band structure,total density of states and partial density of states of pure and In-doped wurtzite ZnO have been investigated by using the first-principles ultrasoft pseudo potential approach of the plane wave.The calculation indicates that the band gap of ZnO is reduced by In doping.The energies of both the conduction band minimum and the valence band maximum decrease with increasing In-doping concentration,but the decrease of the conduction band minimum is much more pronounced than that of the valence band maximum,which leads to narrowing of the band gap.Moreover,it was found that In-doping can cause increase of the lattice constant,which also reduces the band gap.

关 键 词：密度泛函理论 电子结构 In掺杂ZnO 

分 类 号：O471[理学—半导体物理]