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基于第一性原理计算Stone-Wales石墨烯的光学性质
引用本文:谢钥,秦雪芳,邵志刚,胡梁宾. 基于第一性原理计算Stone-Wales石墨烯的光学性质[J]. 华南师范大学学报(自然科学版), 2022, 54(2): 13-17. DOI: 10.6054/j.jscnun.2022020
作者姓名:谢钥  秦雪芳  邵志刚  胡梁宾
作者单位:华南师范大学物理与电信工程学院/广东省量子调控工程与材料重点实验室/物理国家级实验教学示范中心/广东省绿色能源与环保材料工程中心,广州 510006
基金项目:国家自然科学基金项目(52072132);
摘    要: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。

关 键 词:Stone-Wales石墨烯   光学性质   第一性原理
收稿时间:2021-10-20

Optical Properties of Stone-Wales Graphene Based on First-principles Calculations
XIE Yue,QIN Xuefang,SHAO Zhigang,HU Liangbin. Optical Properties of Stone-Wales Graphene Based on First-principles Calculations[J]. Journal of South China Normal University(Natural Science Edition), 2022, 54(2): 13-17. DOI: 10.6054/j.jscnun.2022020
Authors:XIE Yue  QIN Xuefang  SHAO Zhigang  HU Liangbin
Affiliation:Guangdong Provincial Key Laboratory of Quantum Engineering and Quantum Materials/National Demonstration Center for Experimental Physics Education/Guangdong Engineering Technology Research Center of Efficient Green Energy and Environment Protection Materials/School of Physics and Telecommunication Engineering, South China Normal University, Guangzhou 510006, China
Abstract: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.
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