基于第一性原理计算Stone-Wales石墨烯的光学性质

采用基于密度泛函理论的第一性原理计算研究了一种新型二维材料Stone-Wales(SW)石墨烯的光学性质。基于介电函数,反射谱和吸收谱等参数对其进行研究。结果显示这种狄拉克碳材料的光学性质在不同极化光下都表现出强各向异性。介电函数实部表明其静态介电常数大,这说明该材料具有很多可利用的自由载流子,所以具有优良的导电性,可作为新一代纳米电子器件的候选材料。此外,吸收光谱和反射光谱表明了SW石墨烯在全光谱区内具有比较敏感的光谱响应,这说明该材料在光电子器件领域非常具有应用前景。

Optical Properties of Stone-Wales Graphene Based on First-principles Calculations

The optical properties of a new two-dimensional (2D) material Stone-Wales (SW) graphene are investigated with first-principles calculations based on the density functional theory. The optical properties of SW graphene are analyzed in detail from the aspects of reflection, absorption and dielectric function. The results show that the optical properties of the 2D Dirac carbon material display strong anisotropy under different types of polarized light. The real part of the dielectric function indicates that its static dielectric constant is large, which indicates that the material has many usable free carriers, so it has excellent conductivity and can be used as a candidate material for a new generation of nanoelectronic devices. In addition, both the reflection and absorption spectra indicate that SW graphene has a relatively sensitive optical response in the overall optical region, which indicates that its use is very promising in the field of optoelectronic devices.