Remarkably Anisotropic Optical, Mechanical, and Thermal Properties in Thickness-Dependent Semiconducting Two-Dimensional Penta-AuPS

The AuPS, AuPSe, and AuPTe folders contain the energy-minimized single-, two-, three-, and four-layer structures, along with the corresponding bulk structures and POTCAR files in VASP native format.
The files AuPX-TrainData.cfg and AuPX.mtp correspond to the complete training datasets (in .cfg format) and the trained moment tensor potentials (MTPs), respectively, for X = S, Se, and Te. In these files, atom types 0, 1, and 2 are assigned to P, Au, and X atoms, respectively.
Fig-S1.jpg: Electronic band structures of the (a) AuPS, (b) AuPSe, and (c) AuPTe monolayers, calculated using the HSE06 functional with and without spin–orbit coupling (SOC).