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

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 condu

SUBMITTER: Chauhan P 

PROVIDER: S-EPMC11308028 | biostudies-literature | 2024 Aug

REPOSITORIES: biostudies-literature