摘要
采用基于密度泛函理论的第一性原理方法计算了单层和体材料二硫化钼(MoS2)的电子能带结构及光学性质.在能带结构计算的基础上,计算了单层和体材料MoS2的介电函数虚部及实部,并导出了单层MoS2的能量损失谱、吸收系数、反射率、折射率和消光系数等.同时给出了体材料及单层MoS2介电函数图像中各峰值与对应的能带带间跃迁之间的关系.所得结果与实验结果及现有的理论结果相符合.
The first-principles method based on the density functional theory has been used to calculate the electronic band structures and the optical properties of monolayer and bulk MoS2 .Based on calculated band structures,imaginary and real parts of the dielectric functions are determined.The energy toss spectrum, the absorption coefficient, the reflectivity, the refractive and the extinction coeffi- cient are then calculated on the basis of complex dielectric functions.The relationship between peaks in the dielectric function pictures and the inter-bands transitions in the calculated band structures are pointed out, for both the monolayer and bulk MoS2.Our calcula- tion results are in good agreements with available experimental data and previous theoretic results.
出处
《厦门大学学报（自然科学版）》
CAS
CSCD
北大核心
2014年第4期459-464,共6页
Journal of Xiamen University：Natural Science
基金
国家自然科学基金(10774124
10702056)
关键词
二硫化钼
单层
光学性质
第一性原理计算
MoS2
monolayer
optical properties
first-principles calculations
