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First-principles investigation of optoelectronic properties of novel SnS2 with a cubic structure
Solid State Communications ( IF 2.1 ) Pub Date : 2021-04-27 , DOI: 10.1016/j.ssc.2021.114344
A. Zelati , R. Taghavimendi , A. Bakhshayeshi

Using the density functional theory (DFT), some of the electronic (density of states, energy band structure) and optical properties (dielectric function, refractive index, energy loss function) of the novel discovered SnS2 in the cubic structure, have been investigated. The calculations have been performed using the FP-LAPW method. The electronic results reveal that SnS2 in the cubic structure like to SnS2 in the trigonal structure is a semiconductor with an indirect band gap of 1.724 eV which the obtained band gap is in good agreement with experimental band gap of 1.7 eV–1.9 eV. In the optical properties, the real and imaginary parts of the dielectric function have been explored. The calculated optical band gap of 2.27 eV is close to the experimental optical band gap of SnS2 in the cubic structure. The plasmon energy of 19.60 eV has been calculated for this compound. A Sellmeier dispersion relation has been presented for the variation of the refractive index.



中文翻译:

具有立方结构的新型SnS 2的光电特性的第一性原理研究

使用密度泛函理论(DFT),研究了立方结构中新发现的SnS 2的一些电子(态密度,能带结构)和光学性质(介电函数,折射率,能量损失函数)。使用FP-LAPW方法进行了计算。电子结果表明的SnS 2中的立方结构等来的SnS 2三角形结构中的半导体是具有1.724 eV的间接带隙的半导体,该带隙与1.7 eV–1.9 eV的实验带隙非常吻合。在光学性质上,已经探索了介电函数的实部和虚部。计算出的2.27 eV的光学带隙接近于立方结构中SnS 2的实验光学带隙。已为该化合物计算出19.60 eV的等离激元能量。已经提出了用于折射率变化的Sellmeier色散关系。

更新日期:2021-04-30
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