Predicted Janus SnSSe monolayer: a comprehensive first-principle study

Abstract

The Janus structure, by combining properties of different transition metal dichalcogenide (TMD) monolayers in a single polar material, has attracted increasing research interest because of their particular structure and potential application in electronics, optoelectronics and piezoelectronics. In this work, Janus SnSSe monolayer is predicted by means of first-principles calculations, which exhibits dynamic and mechanical stability. By using generalized gradient approximation (GGA) plus spin-orbit coupling (SOC), the Janus SnSSe monolayer is found to be an indirect band-gap semiconductor, whose gap can easily be tuned by strain. High carrier mobilities are obtained for SnSSe monolayer, and the hole mobility is higher than the electron mobility. For SnSSe monolayer, a uniaxial strain in the basal plane can induce both strong in-plane and much weaker out-of-plane piezoelectric polarizations, which reveals the potential as a piezoelectric two-dimensional (2D) material. The high absorption coefficients in the visible light region are observed, suggesting a potential photocatalytic application. Calculated results show that SnSSe monolayer has very high power factor, making it a promising candidate for thermoelectric applications. Our works reveal that the Janus SnSSe structure can be fabricated with unique electronic, optical, piezoelectric and transport properties, and can motivate related experimental works.

arXiv comment9 pages, 10 figures

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• Large piezoelectric coefficients combined with high electron mobilities in Janus monolayer XTeI (X=Sb and Bi): a first-principle study
• Biaxial strain enhanced piezoelectric properties in monolayer g-${\mathrm{C}}_3{\mathrm{N}}_4$
• Tuning pure out-of-plane piezoelectric effect of penta-graphene: a first-principle study
• Prediction of Magnetoelectric Multiferroic Janus Monolayers VOXY(X/Y = F, Cl, Br, or I, and X$\ne$Y) with in-plane ferroelectricity and out-of-plane piezoelectricity
• On the Atomic Structure of Two-Dimensional Materials with Janus Structures
• Ultralow lattice thermal conductivity and high thermoelectric performance near room temperature of Janus monolayer HfSSe
• Tunable Topological Phase Transitions in a Piezoelectric Janus Monolayer