BLs and tBL MoS2 using PBE-DFT as implemented in QuantumATK . We included spinorbit coupling (SOC) as a relativistic effect in the electronic calculations of BLs and used the OpenOMX pseudopotentials , with an energy cut-off of 200 hartree for all BLs and 75 hartree for tBLs (without SOC). To ensure accuracy, we applied a converged Monkhorst-Pack k-point grid for all BL systems and a 1 × 1 × 1 grid for the tBL systems.