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Enhancement of monolayer SnSe light absorption by strain engineering: A DFT calculation
Chemical Physics ( IF 2.3 ) Pub Date : 2019-01-17 , DOI: 10.1016/j.chemphys.2019.01.017
Tuan V. Vu , Hien D. Tong , Truong Khang Nguyen , Chuong V. Nguyen , A.A. Lavrentyev , O.Y. Khyzhun , B.V. Gabrelian , Hai L. Luong , Khang D. Pham , Phuc Toan Dang , Dat D. Vo

Strain effects on the electronic and optical properties of monolayer SnSe is studied by APW + lo method in DFT framework. The applied strains cause direct-indirect transition of SnSe band gap which is mainly constructed by s/p hybridization. The armchair εac and zigzag εzz reduce the unstrained band gap of 1.05 eV down to 0 eV at 12% compression, but at 12% tension, the band gap decreases to 0.726–0.804 eV. The band gap always increases under biaxial strain εb at at 12% compression to 12% tension. We observe an enhancement of real ε1(ω) and imaginary ε2(ω) parts of dielectric function by 14%-30% of magnitude, wider peak distribution to infrared and ultra-violet regions, and appearance of new peaks in the ε1(ω) and ε2(ω) spectrums. As a consequence, the light absorption α(ω) is significantly enhanced in the ultra-violet region and the absorption even starts at lower energy at infrared region.



中文翻译:

通过应变工程增强单层SnSe的光吸收:DFT计算

在DFT框架下,通过APW + lo方法研究了应变对单层SnSe电子和光学性能的影响。施加的应变会引起SnSe带隙的直接-间接跃迁,其主要结构如下:s/p杂交。扶手椅ε交流电 和之字形 εZ Z 将12时1.05 eV的无应变带隙降低至0 eV 压缩,但在12张力下,带隙降低至0.726–0.804 eV。带隙总是在双轴应变下增加εb 在12点 压缩到12紧张。我们观察到真实的增强ε1个ω 和虚构的 ε2个ω 介电功能部分 14--30 数量级,在红外和紫外线区域的峰分布更宽,并且在色谱图中出现了新的峰 ε1个ωε2个ω频谱。结果,光吸收αω 在紫外光区域显着增强,吸收甚至在红外光区域以较低的能量开始。

更新日期:2019-01-18
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