摘要
采用基于密度泛函理论的总体能量平面波超软赝势方法,结合广义梯度近似,对未掺杂ZnO与Co和Mn共掺杂ZnO的32原子超原胞体系进行了几何结构优化,计算了纤锌矿结构ZnO与Co和Mn共掺杂ZnO的能带结构、电子态密度和光学性质,并进行了详细的分析.计算结果表明,相对于未掺杂ZnO,Co和Mn共掺杂ZnO的禁带宽度有所减小,对紫外-可见光的吸收能力明显增强.
The geometrical structures of pure ZnO and Co and Mn codoped 32-atom supercell of ZnO were optimized by using the ultrasoft pseudopotential method of total-energy plane wave based on the density functional theory. Band structure, density of states and optical properties were calculated and discussed in detail. The results revealed that the band gap of Co and Mn codoped ZnO are reduced and the absorption to ultraviolet visible light is obviously enhanced.
出处
《物理学报》
SCIE
EI
CAS
CSCD
北大核心
2008年第12期7800-7805,共6页
Acta Physica Sinica
基金
国家自然科学基金(批准号:10674051
60877069)
广东省自然科学基金(批准号:06025082)
广东省科技计划(批准号:2007A010500011)
广州市科技攻关计划重大项目(批准号:2005Z1-D0071)资助的课题~~
关键词
ZNO
第一性原理
电子结构
光学性质
ZnO, first-principle, electronic structure, optical properties
