中文摘要：

基于实际研究中较少关注的C杂质对ZnO中的影响,通过第一性原理研究了ZnO中非故意掺杂的C杂质对其晶体结构和电子结构的影响,结果发现：C易引起ZnO晶格畸变,造成化合键断裂的现象。CZn与其周围的O在高能位易发生氧化还原反应,产生CO2,引起VO缺陷;低能位的CZn能存在ZnO晶格之中,产生一个新的施主能级,导电性呈现n型,对p型掺杂能产生强烈的补偿作用,不利提高材料的p型导电性能。

英文摘要：

Based on the less concerned effect of impurity carbon in ZnO in research,in the paper,the first-principles method was used to study on the crystal and electronic structural effect of ZnO doped with impurity C——unintentional doping.The results revealed that C in ZnO easily induced the lattice distortion and the fracture of bond C—O.The reaction of CZn and O in the lattice of ZnO easily took place and CO2 was generated while VO was induced in the process of the reaction in high energy level,while CZn in ZnO in low energy level was doped and induced a new energy level and showed n-type conductivity that produced a strong compensation and was unfavorable to improve p-type conductivity.