WSe_(2)分子外电场作用下的结构和光谱特性  

The structure and spectrum properties of WSe_(2) under the effect of external electric field

作　　者：邱学军[1] 王涵 郭旖 QIU Xuejun;WANG Han;GUO Yi(College of Electronics and Information Engineering&Hubei Key Laboratory of Intelligent Wireless Communications,South-Central Minzu University,Wuhan 430074,China)

机构地区：[1]中南民族大学电子信息工程学院&湖北省智能无线通信重点实验室,武汉430074

出　　处：《中南民族大学学报（自然科学版）》2022年第4期449-453,共5页Journal of South-Central University for Nationalities：Natural Science Edition

基　　金：国家自然科学基金资助项目(11404411);中央高校基本科研业务费专项资金资助项目(CZY20010)。

摘　　要：利用Gaussian 03软件计算了WSe_(2)分子在不同外电场强度下的结构和光谱.采用密度泛函理论,在BVP86/SDD基组水平上获得了不同外电场强度下WSe_(2)分子的基态优化构型、键长、键角、电偶极矩、总能量和电荷分布.利用相同的方法进行了频率计算,获得了不同外电场强度下WSe_(2)分子的基态振动频率和红外光谱.利用时间依赖的密度泛函理论,在B3LYP/SDD基组水平上进一步计算并分析了不同外电场对分子紫外-可见吸收光谱和激发态分子轨道的影响.结果可以为研究WSe_(2)分子的电致发光效应提供重要的理论依据.The structure and spectrum properties of WSe_(2) at different intensity of external electric field are calculated by using Gaussian 03 software.The optimized configuration of ground state,bond length,bond angle,dipole moment,total energy and charge distribution of WSe_(2) at different intensity of external electric field are acquired by adopting density functional theory with BVP86/SDD basis set level.The frequency calculation is carried out by using the same method,and the vibrational modes of ground state and IR spectrums at different intensity of external electric field are obtained.The effects of external electric field on UV-VIS absorption spectrum and excited molecular orbitals are calculated and analyzed through time-dependent density functional theory with B3LYP/SDD basis set level.The results can provide important theoretical basis for studying the electroluminescent effect of WSe_(2).

关 键 词：二硒化钨 密度泛函理论 光谱 外电场 

分 类 号：O561.3[理学—原子与分子物理]