【摘要】 利用全势缀加平面波加局域轨道(APW+lo)的方法,对ZnO中H导致的几种缺陷态进行了研究,从计算的缺陷形成能来看,缺陷态最可能占据BC∥局域结构位置.但通过缺陷态的局域振动模式(LVMs)的理论计算与红外吸收(IR)实验结果的比较,我们认为:ZnO中H导致的缺陷态可以占据BC∥和ABo∥两种局域结构位置.更多还原

【Abstract】 By employing the full potential augmented plane wave and local orbital method (APW+lO), we studied some possible hydrogen-related defect sites in ZnO. In view of the calculated defect formation energy, the most possible defect site should inhabit BC∥ local structure position. But the calculated local vibrational modes (LVMs) of the defect sites, when compared with the infrared absorption result, leads to the conclusion that the hydrogen-related defect sites in ZnO can inhabit both BC∥ and ABo∥ local structure positions.更多还原