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

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.