GoKawiilResearchers model organic 2D van der Waals heterostructures using DFT and DFTB methods
A study reports computational modeling of organic two-dimensional polymer heterostructures, combining SCC-DFTB geometry optimization with DFT calculations in VASP. Researchers stacked 2D polyimide, polybenzimidazole and polybenzothiazole layers to mimic experimentally observed lattice matching and calculated properties including work function via electrostatic potential analysis.