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Strain-engineering of anisotropic behavior in the electrical and optical properties of graphene-like borophene hydride, a DFT calculation
Computational Materials Science ( IF 3.1 ) Pub Date : 2021-08-23 , DOI: 10.1016/j.commatsci.2021.110778
Vahid Ghaffari 1 , Mansoure Ilkhani 1 , Mansoureh Pashangpour 2 , Zargham Bagheri 2
Affiliation  

In this work, we have investigated electronic transport and optical properties of graphene-like borophene hydride (g-BH); stable graphene-like structure of hydrogenated borophene, using density functional theory. For these purposes; partial density of states, band structure, I-V characteristic, complex dielectric function, energy loss function, absorption, extinction, and reflection coefficients were calculated. Metallic behavior was observed along two in-plane directions of the monolayer. We have observed an anisotropic behavior in the electronic transport of the g-BH monolayer as well as in the optical properties. Additionally, uniaxial and biaxial strain effects on the g-BH properties were studied. The results indicated that the amount of current density passing through the sheet, the light absorption edge, and other optical properties of this material can be controlled by applying the strain.



中文翻译:

类石墨烯氢化硼的电学和光学性质各向异性行为的应变工程,DFT 计算

在这项工作中,我们研究了类石墨烯氢化硼 (g-BH) 的电子输运和光学性质;使用密度泛函理论研究氢化硼烯的稳定类石墨烯结构。出于这些目的;计算了部分态密度、能带结构、IV特性、复介电函数、能量损失函数、吸收、消光和反射系数。沿单层的两个面内方向观察到金属行为。我们已经观察到 g-BH 单层的电子传输以及光学性质的各向异性行为。此外,研究了单轴和双轴应变对 g-BH 特性的影响。结果表明,通过片材的电流密度、光吸收边、

更新日期:2021-08-23
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