C-Cu共掺杂ZnO的p型导电性研究  

Theoretical study on p-type conductivity of C-Cu co-doped ZnO

作　　者：丁罗城 符斯列 王春安 李俊贤[1] 鲍佳怡 秦盈星 DING Luo-Cheng;FU Si-Lie;WANG Chun-An;LI Jun-Xian;BAO Jia-Yi;QIN Ying-Xing(Guangdong Provincial Key Laboratory of Quantum Engineering and Quantum Materials,School of Physics and Telecommunication Engineering,South China Normal University,Guangzhou 510006,China;School of Electronic and Information,Guangdong Polytechnic Normal University,Guangzhou 510665,China;South China Academy of Advanced Optoelectronics,South China Normal University,Guangzhou 510006,China)

机构地区：[1]华南师范大学物理与电信工程学院广东省量子调控工程与材料重点实验室,广州510006 [2]华南师范大学华南先进光电子研究院,广州510006 [3]广东技术师范学院电子与信息工程学院,广州510665

出　　处：《原子与分子物理学报》2019年第2期325-330,共6页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(10575039);广东省自然科学基金(S2013010012548)

摘　　要：近年来,C、Cu单掺杂ZnO获得p型化的相关研究甚多,然而对于C-Cu共掺杂ZnO却鲜有研究.本文采用基于密度泛函理论的第一性原理方法,计算分析比较了C、Cu单掺杂、C-Cu分别以1:1、1:2、2:1比例共掺杂ZnO体系的晶格结构、电子态密度、空穴有效质量和形成能.研究结果表明:在本文的计算方法和模型下,各掺杂体系均能获得p型ZnO;当C-Cu以1:2比例掺入ZnO时,容易获得p型化水平更高、电子迁移效应更优、导电性更好、形成能低掺杂更稳定的半导体新材料.Nowadays, there are a lot of researches on the p-type ZnO semiconductor doped with C-mono or Cu-mono. However, the study on C-Cu co-doped ZnO has not been reported yet. In this paper, the first-principles calculations based on Density Functional Theory(DFT) were performed to analyze the geometric structures, densities of states, effective hole masses and defect formation energies of C-Cu co-doped ZnO structure at the C-Cu ratios of 1:1,1:2 and 2:1,respectively.The results indicated that all of the doped systems can obtain p-type ZnO and there is an optimum C-Cu doping ratio of 1:2. At such ratio, the ZnO will have higher level of p-type dope, more excellent electronic transportation behavior, better conductivity characteristics and more stable doping.

关 键 词：P型ZNO C-Cu共掺杂 电子态密度 有效质量 形成能 

分 类 号：O469[理学—凝聚态物理]