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

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Abstract

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 SiH ₃SGeH ₃. 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 xaxial 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 (～10 ⁵cm ^–1) in a visible-to-ultraviolet region. Under tensile strain along the xaxial 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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Corresponding author:Liu Chun-Sheng,csliu@njupt.edu.cn

Funds:Project supported by the National Natural Science Foundation of China (Grant No. 61974068).

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Direction	Carrier type	m^*/m₀	$\left\|{{E} }_{\text{1} }\right\|$/ eV	C_2D/ (N·m^–1)	µ/ (cm²·V^–1·s^–1)
x	Electron	0.87	9.02	89.73	22.24
x	Hole	11.12	0.95	89.73	3.02
y	Electron	1.10	9.80	63.09	15.41
y	Hole	2.53	5.84	63.09	6.38

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Vol. 71, Issue 15 - 2022-08-05

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