运用第一性原理研究氧化锌电阻阀片中氧空位与掺杂条件下ZnO晶体电学性质  

First-principles study on the electrical properties of oxygen vacancies and doping atoms in ZnO supercell in zinc oxide resistors

作　　者：李亚莎[1] 黄太焕 章小彬 徐程 刘志鹏 LI Ya-Sha;HUANG Tai-Huan;ZHANG Xiao-Bin;XU Cheng;LIU Zhi-Peng(College of Electrical Engineering and New Energy , Three Gorge University, Yichang 443002,China)

机构地区：[1]三峡大学电气与新能源学院,宜昌443002

出　　处：《原子与分子物理学报》2018年第6期1069-1074,共6页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(51577105)

摘　　要：为了比较Nb_2O_5、MnO_2、MgO三种添加剂对氧化锌电阻阀片电学性能影响,在微观层面模拟Nb、Mn、Mg三种元素分别掺杂ZnO完整超晶胞和带有氧空位缺陷的ZnO超晶胞,并运用第一性原理分析掺杂晶胞的特性.本文计算了晶体结构、掺杂形成能、氧空位形成能、能带结构、态密度、载流子迁移率、电导率等.结果表明,掺入Nb原子的掺杂体系晶格体积最大,Mg掺杂体系的形成能最大,稳定性最弱,Nb掺杂氧空位形成能最低,更容易引入氧空位.Nb掺杂的ZnO超晶胞禁带宽度最小,氧空位缺陷增大掺杂晶体的禁带宽度.在相同掺杂浓度和同等条件下,Mn掺杂的晶体电导率最高.In order to compare the properties of zinc oxide resistors,which were independently doped with Nb2O5,MnO2,MgO.First-principles method was used to investigate three different atoms Nb,Mn,Mg doping to ZnO supercell or supercell with oxygen vacancies.The lattice structure,formation energy,O vacancies formation energy,band structure,density of state,carrier mobility and electrical conductivity were caculated.The Nb-doped cell has the biggest volume.Mg doping system has the largest formation energy and the weakest stability.The formation energy of O vacancy in Nb system is lowest,which is easy to form O vacancies.The band gap of Nb doping system is the smallest,oxygen vacancies defects increase the band gap.Mn doping system has the highest conductivity.

关 键 词：氧化锌电阻阀片 电学性质 第一性原理 

分 类 号：O474[理学—半导体物理]