Dept. of Physics, Govt. Institute of Science Nagpur, R.T. Road Civil Line, Nagpur-440001 (M.S.) India
The supercells made by eight unit cells of cubic CdS (supercell-8) and a single unit cell were comparatively analyzed for the ground state using density functional theory (DFT) and optimized its structure for the total energies and other parameters. Their density of states was studied comparatively. The slight variations in DOS and from it, its bandgaps were discussed. Supercell-8 and Supercell-1 are also compared using theoretical calculation to predict significant difference.
DFT, CdS supercell, ground state of Semiconductor, Density of States of supercells, Quantum espresso
