Novel bora- and aza-triangulene-based graphyne and graphdiyne: Stable and stretchable narrow-gap semiconductors explored by first principles and machine learning
Description
“Fig. S1.jpg” presents the AIMD simulation results at 1000 K for NTA-GYN, BTA-GYN, NTA-GDY, and BTA-GDY monolayers: (left panels) the evolution of total energy as a function of simulation time over 10 ps, and (right panels) the corresponding top and side views of the atomic configurations at the end of the simulations. “Fig. S2.jpg” shows the HSE06 electronic band structures of the fully-planar (dynamically unstable) (a) NTA-GYN and (b) BTA-GYN monolayers. “AIMD@1000K” folder contains the VASP AIMD simulation results performed at 1000 K over 10,000 time steps, used to assess the thermal stability. “-AIMD-Train.cfg” and “.mtp” files contain the full training datasets and trained MTPs, respectively, for BTA and NTA systems. Atomic type indices 0, 1, and 2 correspond to C, H, and N (for NTA) or B (for BTA), respectively. “POSCAR” files provide the stress-free monolayer structures in VASP input format for both flat and buckled (stable) configurations. “POTCAR” files correspond to the PBE/GGA pseudopotentials used in the VASP calculations for BTA and NTA systems. “*-GYN_High-Symmetry-Points” files define the high-symmetry k-point paths used for band structure calculations of the buckled NTA- and BTA-GYN monolayers.