Abstract
A systematized analysis of the electronic as well as the nonlinear optical properties of carbon nitride (C2N) doped with superalkali (Li3O) has been investigated through density functional theory (DFT) methods of B3LYP, LC-BLYP, and CAM-B3LYP at 6-31G (d,p) basis set. The FMOs value by the B3LYP method of DFT has been proved more promising to the experimental value of carbon nitride. So, it is employed as a more reliable method for computations. Doped molecules (M2 and M3) have a high interaction energy (-6.68 eV) and vertical ionization energy (3.46 eV), reduced energy gap in comparison with pure C2N indicating that designed complexes are more stable than pure C2N surface. The up-turn of UV absorption, dipole moment, and first hyperpolarizability have improved the electronic properties and interaction energies between the superalkali and carbon nitride after doping. The first hyperpolarizability and dipole moment of Li3O doped with pure surface has been increased up to 321,498 au and 5.31 D respectively. All results proved that Li3O doped with carbon nitride is a potential approach to synthesize the material by doping super alkali on carbon nitride for nonlinear optical devices.
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