Density functional theory calculations of potential energy surface for twisted bilayer graphene with vacancies in one of the layers
Description
The potential energy surface of interlayer interaction of twisted bilayer graphene with vacancies in one of the layers is investigated via density functional theory (DFT) calculations with van der Waals corrections. The moiré pattern with coprime indices (2,1) (twist angle 21.8 degrees) is considered. The VASP code is used. First the geometry of the 5/9 reconstructed vacancy is obtained in the simulations cells that correspond to 2x2 and 3x3 unit cells of the moiré pattern. Then the optimal interlayer distance is found for the defect-free twisted layers. For this sake, the dependence of the energy of the defect-free twisted layers on the interlayer distance is studied. The potential energy surface for in-plane relative displacements of the layers is computed for the twisted bilayer with one vacancy in the 2x2 simulation cell at the optimal interlayer distance. Finally, energy dependences along lines connecting energy minima are calculated. 1x1_opt_distance.tar.gz: Dependence of the energy of the defect-free twisted layers on the interlayer distance. 2x2vac_sp_opt_1layer_newcell_flat.tar.gz: Optimization of geometries of the 5/9 reconstructed vacancy in the 2x2 simulation cell. 3x3vac_sp_opt_1layer_newcell_flat.tar.gz: Optimization of geometries of the 5/9 reconstructed vacancy in the 3x3 simulation cell. pes_16x17.tar.gz: Potential energy surface for twisted bilayer with one vacancy in the 2x2 simulation cell at the optimal interlayer distance. pes_lines.tar.gz: Energy dependences along lines connecting energy minima.