First-principles calculation of in-plane and out-of-plane piezoelectric properties of two-dimensional Janus MoSSiX₂ (X = N, P, As) monolayers

Abstract

Janus MoSSiX2 (X = N, P, As) monolayers exhibit excellent piezoelectric properties. The in-plane piezoelectric coefficient is 1.87–5.35 pm V−1, and the out-of-plane piezoelectric coefficient is 0.16–0.34 pm V−1.

Piezoelectric, Thermoelectric, and Photocatalytic Water Splitting Properties of Janus Arsenic Chalcohalide Monolayers

“…The piezoelectric properties of 2D monolayers are specified by in-plane ( d 11 ) and out-of-plane ( d 31 ) piezoelectric coefficients. Janus TiXY (XY = SCl and SeBr), group IV(A) Janus dichalcogenides, YBrI, MoAZ 3 H (A = Si and Ge: Z = N, P, and As), BiXY (X = S, Se, and Te; Y = F, Cl, Br, and I), PtXO (X = S and Se), MoSSiX 2 (X = N, P, and As), BMX 2 (M = Ga and In; X = S and Se), M 2 AB (M = Si, Ge, and Sn; A/B = N, P, and As), and γ-Ge 2 XX’ (X, X’ = S, Se, and Te) show a very high out-of-plane piezoelectric behavior, which is beneficial for piezoelectric devices. Furthermore, the corrected solar-to-hydrogen conversion efficiencies of Janus monolayer-based photocatalysts such as WSSe, MoSSe, PtSSe, WSeTe, AsTeX (X= Cl and Br), AsXY (X= Se and Te; Y = Br and I), and AlXY (X= S and Se; Y= Cl, Br, and I) exceed the 10% criteria for commercial use of photocatalysts.…”