Abstract
Two dimensional (2D) Janus monolayers attract increasing attention since successful synthesis of MoSSe monolayer. In this work, we study the stability and multifunctional applications of Janus monolayers MX-GaS (M = Si, Ge; Sn X = N, P) using first-principles calculations. 2D MX-GaS monolayers are energetically, mechanically and dynamically stable. Among MX-GaS, single-layer SiP-GaS and GeP-GaS possess suitable band edges for photocatalytic water splitting and strong visible-light absorbance. The in-plane and out-of-plane second harmonic generation (SHG) coefficients of single-layer MX-GaS are comparable or beyond that of typical 2D SHG materials GaS, GaSe and MoS2. Single-layer SiN-GaS, GeN-GaS, SnN-GaS and SnP-GaS display in-plane piezoelectric coefficients, while single-layer SiN-GaS exhibits considerable out-of-plane piezoelectricity. This work will stimulate discoveries of novel properties and applications among 2D Janus Ⅴ-Ⅳ-Ⅲ-Ⅵ (Ⅴ = N, P; Ⅳ = Si, Ge, Sn; Ⅲ = Ga, In; Ⅵ = S, Se, Te) materials.
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