Data for: First-principles design of a room-temperature hole valley-Hall transport channel in a Janus MoSSe/WSSe bilayer

Raw Quantum ESPRESSO, Wannier90, WannierBerri, and EPW input and output files supporting the manuscript "First-principles design of a room-temperature hole valley-Hall transport channel in a Janus MoSSe/WSSe bilayer" (Baek and Shi, submitted to npj Computational Materials). The archive covers all twelve stacking/interface configurations of the MoSSe/WSSe Janus heterobilayer screened in the study (registries AA, AA-prime, AB; interfaces S/S, S/Se, Se/S, Se/Se), including structural relaxation, electronic structure (SCF/bands/DOS with and without spin-orbit coupling), Berry curvature and valley Chern integrals (WannierBerri), spin-texture projections, the HSE06 band-gap correction, and the DFPT/EPW electron-phonon and intervalley-lifetime calculation for the surviving configuration, AA-Se/Se. Large regenerable intermediate files (Wannier90 overlap/checkpoint matrices, the EPW real-space electron-phonon cache, DFPT potential-variation files, wavefunction/charge-density dumps) and abandoned or non-converged calculation attempts are excluded; see the included README.md for the full inclusion/exclusion rationale and a guide to which files correspond to which numbers in the manuscript.