Comprehensive determination of highly symmetric transition metal dichalcogenide multilayers

Abstract

This study expands the JAM notation to systematically explore stacking configurations of transition metal dichalcogenide (TMDC) multilayers, covering both conventional and Janus structures. We extended JAM to represent four TMDC types: 1H, 1T, Janus 1H, and Janus 1T, adding characters to describe these structures. Additionally, we updated the JAM algorithm to generate stacking configurations and produce VASP-compatible POSCAR files. Using bilayer MoSSe as a model system, we analyzed stability, band gap, and interlayer interactions across all stackings. This expanded JAM approach enables detailed exploration of TMDC multilayers and supports further research into 2D materials.