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 hybridization. The armchair and zigzag 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 at at 12 compression to 12 tension. We observe an enhancement of real and imaginary parts of dielectric function by of magnitude, wider peak distribution to infrared and ultra-violet regions, and appearance of new peaks in the and spectrums. As a consequence, the light absorption 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:杂交。扶手椅 和之字形 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 在12点 压缩到12紧张。我们观察到真实的增强 和虚构的 介电功能部分 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 和 频谱。结果,光吸收 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。