碳掺杂ZnO的电子结构和光学性质

Electronic structure and optical properties of ZnO doped with carbon

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.