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中国物理学会期刊

新型二维拉胀材料SiGeS的理论预测及其光电性质

Theoretical prediction of novel two-dimensional auxetic material SiGeS and its electronic and optical properties

CSTR: 32037.14.aps.71.20220407
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  • 二维材料由于其在力学、电学以及光学等领域的潜在应用而受到广泛关注. 基于第一性原理计算, 通过有序地排列SiH3SGeH3的Si-S-Ge骨架, 设计了一种全新的二维材料SiGeS. 单层SiGeS具有良好的能量、动力学以及热力学稳定性. SiGeS具有非常罕见的负泊松比. 此外, 单层SiGeS是间接带隙半导体, 其带隙值为1.95 eV. 在应变的作用下, SiGeS可转变为带隙范围为1.32—1.58 eV的直接带隙半导体, 可被应用在光学或半导体领域. 同时, 本征SiGeS拥有优异光吸收能力, 其最高光吸收系数可达约105 cm–1, 吸收范围主要在可见光到紫外波段. 在应变下, 光吸收范围可覆盖到整个红外波段. 这些有趣的性质使得SiGeS成为一种多功能材料, 有望被用于纳米电子、纳米力学以及纳米光学等领域.

     

    Two-dimensional (2D) materials have aroused tremendous interest due to their great potential applications in electronic, optical, and mechanical devices. We theoretically design a new 2D material SiGeS by regularly arranging the Si-S-Ge skeleton of SiH3SGeH3. Based on first-principles calculation, the structure, stability, electronic properties, mechanical properties, and optical properties of SiGeS are systematically investigated. Monolayer SiGeS is found to be energetically, dynamically, and thermally stable. Remarkably, the SiGeS displays a unique negative Poisson’s ratio. Besides, the SiGeS is an indirect-semiconductor with a band gap of 1.95 eV. The band gap can be modulated effectively by applying external strains. An indirect-to-direct band gap transition can be observed when the tensile strain along the x axial or biaxial direction is greater than +3%, which is highly desirable for applications in optical and semiconductor technology. Moreover, pristine SiGeS has a high absorption coefficient (~105 cm–1) in a visible-to-ultraviolet region. Under tensile strain along the x axial direction, the absorption edge of SiGeS has a red shift, which makes it cover the whole region of solar spectrum. These intriguing properties make the SiGeS a competitive multifunctional material for nanomechanic and optoelectronic applications.

     

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