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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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Keywords:
- first-principle /
- two-dimensional material /
- negative Poisson’s ratio /
- optical properties
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图 1 (a) SiH3SGeH3分子的结构; (b) 优化后SiGeS结构的俯视图和侧视图, 其中虚线矩形框代表其原胞; (c) SiGeS的声子谱; (d) 1000 K下SiGeS的总能量变化和10 ps后的结构快照
Fig. 1. (a) Structure of SiH3SGeH3 molecule; (b) top and side views of the optimized structure of SiGeS, where the dashed rectangle represents the unit cell; (c) phono spectrum of SiGeS; (d) total energy evolution of SiGeS at 1000 K and the snapshot of the structure after 10 ps.
图 3 (a) 单层SiGeS在沿x轴拉伸应变下的结构变化, 其中施加应变与结构变化分别使用蓝色实线箭头及紫色虚线箭头表示; 单层SiGeS在沿(b) x轴及(c) y轴应变下的机械响应
Fig. 3. (a) Structure evolution of monolayer SiGeS under tensile strain along x. The applied strain and the structure evolution are marked by blue solid and purple dashed arrows, respectively; mechanical response of SiGeS under the strain along (b) x and (c) y
表 1 SiGeS的有效质量m*, 形变势常数
$\left|{{E}}_{\text{1}}\right|$ , 面内刚度C2D及载流子迁移率µTable 1. Effective mass m*, deformation potential constant
$\left|{{E}}_{\text{1}}\right|$ , in-plane stiffness C2D, and carrier mobility µ of SiGeS.Direction Carrier
typem*/m0 $\left|{{E} }_{\text{1} }\right|$/
eVC2D/
(N·m–1)µ/
(cm2·V–1·s–1)x Electron 0.87 9.02 89.73 22.24 Hole 11.12 0.95 3.02 y Electron 1.10 9.80 63.09 15.41 Hole 2.53 5.84 6.38 -
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Google Scholar
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Google Scholar
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