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LiGaX₂（X=S,Se,Te）的电子结构,光学和弹性性质的第一性原理计算

First-principles calculations of electronic structure,optical and elastic properties of LiGaX₂ （X = S,Se,Te）

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【Author】 Chen Hai-Chuan1)2) Yang Li-Jun2) 1) (College of Electrical Engineering and Information Technology,Xihua University,Chengdu 610039,China) 2) (College of Electronics and Information Engineering,Sichuan University,Chengdu 610064,China)

【机构】西华大学电气信息学院；四川大学电子信息学院；

【摘要】采用基于第一性原理的密度泛函理论赝势平面波方法,对LiGaX2(X=S,Se,Te)的能带结构、态密度、光学以及弹性性质进行了理论计算.能带结构计算表明LiGaS2的禁带宽度为4.146eV,LiGaSe2的禁带宽度为3.301eV,LiGaTe2的禁带宽度为2.306eV;其价带主要由Ga-4p层电子和X-np层电子的能态密度决定;同时也对LiGaX2的复介电函数、反射率、折射率和弹性性质进行了理论计算.经比较,计算结果与已有的实验数据符合较好.更多还原

【Abstract】 The density of states,electronic structure,optical and elastic properties of LiGaX2(X = S,Se,Te) are investigated by the first-principles plane-wave pseudopotential density functional theory within the generalized gradient approximation (GGA). The results show that the band gaps of LiGaX2 ( X = S,Se,Te) are 4. 146 eV,3. 301 eV and 2. 306 eV, respectively. It can be confirmed that the valence bands are mainly composed of X-np or Ga-4p states. The complex dielectric functions,reflectivity,index of refraction and elastic property are precisely calculated by band structure and density of states. The obtained results are in agreement with the available experimental data.更多还原