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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。
Based on the fact that C impurities with less attention in actual research have an impact on ZnO, the influence of unintentionally doped C impurities on the crystal structure and electronic structure of ZnO has been studied by the first principle. It is found that C easily causes ZnO crystal Grid distortion, resulting in broken bond phenomenon. CZn and its surrounding O at the high-energy potential prone to redox reactions, resulting in CO2, causing VO defects; low energy CZn can exist in the ZnO lattice, resulting in a new donor level, the conductivity showed n-type, p-type Doping can produce a strong compensation effect, adversely improve the p-type conductivity of the material.