%0 Journal Article %T C-Cu共掺杂ZnO的p型导电性研究<br>Theoretical study on p-type conductivity of C-Cu co-doped ZnO %A 丁罗城 %A 符斯列 %A 王春安 %A 李俊贤 %A 鲍佳怡 %A 秦盈星 %J 原子与分子物理学报 %D 2019 %X 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.<br>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. %K p型ZnO %K C-Cu共掺杂 %K 电子态密度 %K 有效质量 %K 形成能< %K br> %K P-type ZnO C-Cu co-doped Density of states Effective masses Defect formation energy %U http://jamp.ijournals.cn/jamp/ch/reader/view_abstract.aspx?file_no=18065&flag=1