Synergistic energy harvesting and catalysis in B₂SSe-MSSe (M = Mo, W) van der Waals heterostructures.

ABSTRACT: In this study, we employed density functional theory (DFT) to investigate the structural, electronic, optical and photocatalytic properties of B₂SSe-MSSe (M = Mo, W) van der Waals heterostructures (vdWHs). Due to the presence of different chalcogen atoms on either side of these Janus monolayers, multiple possible stacking patterns of B₂SSe-MSSe heterostructures were constructed and analyzed. Their mechanical, thermal, and dynamical stabilities are confirmed via binding energies, Born criteria, ab initio molecular dynamics (AIMD) simulations, and phonon spectrum calculations. The weighted electronic band-structure analysis via both PBE and HSE06 functionals confirmed a type-II band alignment with an indirect bandgap. The intrinsic asymmetry of Janu

SUBMITTER: Ali B 

PROVIDER: S-EPMC12757770 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature