مشخصات پژوهش

The great research attention is currently focused on two-dimensional (2D) nanomaterials due to their outstanding physical properties and diverse technological applications [1] . We have studied the electronic properties of Mo-doped WSe 2 system by density functional theory calculations. We have examined the adsorption of some small molecules such as CO and NO on the surface of WSe 2 . The results suggest different adsorption behaviors for NO and CO on the surfaces of nanosheets [2] . The obtained results include the analyses of the electronic band structures, PDOS diagrams and charge transfers. We have perfumed density functional theory (DFT) on our calculations.