Abstract
In this study, we systematically investigate the piezoelectric, thermoelectric, and photocatalytic properties of novel two-dimensional Janus arsenic chalcohalide monolayers, AsXX' (X = S and Se and X' = Cl, Br, and I) using density functional theory. The positive phonon spectra and ab initio molecular dynamics simulation plots indicate these monolayers to be dynamically and thermally stable. The mechanical stability of these monolayers is confirmed by a nonzero elastic constant (C (ij) ), Young's modulus (Y (2D)), and Poisson ratio (ν). These monolayers exhibit strong out-of-plane piezoelectric coefficients, making them candidate materials for piezoelectric devices. Our calculated results indicate that these monolayers have a low lattice thermal conductivity (κ(l)) and high thermoelectric figure of merit (zT) up to 1.51 at 800 K. These monolayers have an indirect bandgap, high carrier mobility, and strong visible light absorption spectra. Furthermore, the AsSCl, AsSBr, and AsSeI monolayers exhibit appropriate band alignment for water splitting. The calculated value of the corrected solar-to-hydrogen conversion efficiency can reach up to 19%. The nonadiabatic molecular dynamics simulations reveal the prolonged electron-hole recombination rates of 1.52 0.98, and 0.67 ns for AsSCl, AsSBr, and AsSeI monolayers, respectively. Our findings demonstrate these monolayers to be potential candidates in energy-harvesting fields.