ZnO中H导致的缺陷态的局域振动模式研究  

Hydeogen-related defect sites in ZnO studied via local vibrational modes

作　　者：武煜宇[1] 邹崇文[1] 徐彭寿[1] 

机构地区：[1]中国科学技术大学国家同步辐射实验室,合肥230029

出　　处：《物理学报》2006年第10期5466-5470,共5页Acta Physica Sinica

基　　金：国家自然科学基金(批准号:50532070);高等学校博士学科点专项科研基金(批准号:20030358054)资助的课题.~~

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.By employing the full potential augmented plane wave and local orbital method （ APW ＋ 10）, 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.

关 键 词：ZNO APW+lo缺陷态 局域振动模式 

分 类 号：O471.4[理学—半导体物理]