DFT/TDDFT Investigation of Electronic, Magnetic, and Optical Properties of Graphene Containing Different Values of Se Impurity

The electronic, magnetic, and optical properties of graphene (gr) containing selenium impurities of 2, 3, 5.5, and 12.5% were calculated by DFT. By increasing the percentage of Se impurity, the energy gap decreases from about 0.3 eV for the gr+Se(2%), to about 0.1 eV for gr+Se(3%) monolayer. Continuing this trend leads to metallic property for gr+Se(5.5%) and gr+Se(12.5%) cases. By decreasing the percentage of Se impurity as a non-thermal...