碳掺杂ZnO的电子结构和光学性质  

Electronic structure and optical properties of ZnO doped with carbon

作　　者：段满益[1] 徐明[1] 周海平[1] 陈青云[1] 胡志刚[1] 董成军[1] 

机构地区：[1]四川师范大学物理与电子工程学院&固体物理研究所低维结构物理实验室,成都610068

出　　处：《物理学报》2008年第10期6520-6525,共6页Acta Physica Sinica

基　　金：四川省教育厅青年基金(批准号:2006B033)资助的课题~~

摘　　要：采用基于密度泛函理论框架下的第一性原理计算研究碳掺杂ZnO的电子结构和光学性质.计算结果表明:C原子替代O原子和C原子替代Zn原子两种掺杂体系的电子结构存在明显差异,这主要是由于C原子的电子分布及对周围原子的影响不同;碳掺杂ZnO光学性质的变化集中在低能量区,而高能量区的光学性质没有明显变化.结合电子结构定性解释了光学性质的变化.Electronic structure and optical properties of ZnO doped with carbon have been investigated by using density functional theory based on first-principles uhrasoft pseudopotential method. The calculated results show that there is a significant difference in electronic structures between the cases of C substituting O and C substituting Zn in ZnO, which is caused by both the electronic structure of C atom and its interaction with the neighboring atoms. We also find that the optical properties are charged in the low- energy region after doping, while in the high-energy region the optical properties are almost not influenced by doping with C. The changes of optical properties are qualitatively explained in connection with the calculated electronic structure.

关 键 词：ZNO 碳掺杂 电子结构 光学性质 

分 类 号：O474[理学—半导体物理]