ZnO及其缺陷电子结构对光谱特性的影响  

EFFECTS OF THE ELECTRONIC STRUCTURE OF ZnO AND ITS DEFECTS ON THE SPECTRAL PROPERTIES

作　　者：徐彭寿[1,2] 徐彭寿[1,2] 孙玉明[2] 施朝淑[2,3] 徐法强[2] 潘海斌 施朝淑[2,3] 

机构地区：[1]中国科技大学结构分析开放实验室,安徽合肥230026 [2]中国科技大学国家同步辐射实验室,安徽合肥230026 [3]中国科技大学物理系,安徽合肥230026

出　　处：《红外与毫米波学报》2002年第z1期91-96,共6页Journal of Infrared and Millimeter Waves

基　　金：国家自然科学基金(批准号59872037及19874057)资助项目

摘　　要：利用全势ＬＭＴＯ(ＦＰ－ＬＭＴＯ)理论计算方法,对ＺｎＯ中的某些缔合缺陷(如氧空位和锌填隙、锌填隙和锌空位及锌的氧反位缺陷〕的电子结构进行了计算根据本文和以前的计算结果,得到了ＺｎＯ中几种本征点缺陷对应的缺陷态能级位置．利用得到的理论计算结果,我们分析了ＺｎＯ的吸收和发射光谱可能产生的机制,并讨论了ＺｎＯ与缺陷电子结构对它们的影响．The electronic structures of complex of the intrinsic point defects of ZnO were calculated using full potential linear Muff in-tin orbital (FP-LMTO) method, which include Vo Zni, VznZni and Ozn. According to the calculation data obtained this time and before, the positions of the intrinsic point defect state levels were determined in the energy band of ZnO. Based on these results, the mechanism of the absorption and emission spectra of ZnO was analyzed and the effects of the electronic structures of complete ZnO and its defects on the spectral properties were discussed.

关 键 词：ZnO 缺陷 电子结构 光谱. 

分 类 号：TN2[电子电信—物理电子学]