Tuning the Optoelectronic Properties of Superalkali (Li3o) Doped Phosphorene: A Dft Study

In this study, we constructively tune the nonlinear optical (NLO) properties of pristine phosphorene and superalkalis (Li3O) doped phosphorene by using the density functional theory (DFT). The ground state molecular geometries have been optimized using the B3LYP/631G (d, p) level of theory. Computational studies have opened up that these complexes are stable. The effects of doping on phosphorene have been thoroughly explained by density of states (DOS), vertical ionization energy (VIE), interaction energies (Eint), natural bond orbitals (NBO) analysis, and electron density difference map (EDDM) analysis. The doping of superalkali conclusively has reduced the HOMO-LOMO energy gap of pristine phosphorene, Li3O@phosphorene, and 2Li3O@phosphoren to 3.284 eV, 1.256 eV, and 2.583 eV and changed it into the n-type semiconductor. More interestingly, there has been a gradual increase in the first static hyperpolarizability (βstatic) values 115.753 au, 4118.65 au, and 659.30 au respectively. The Static second hyperpolarizability (γstatic) of the doped complexes has also been calculated from which the 2Li3O@phosphorene has the highest value of 709.329 ҳ 103 au and dipole moment (μ) in Li3O@phosphorene@Li3O also has the highest value of 7.418 D. The TD-DFT analysis has exhibited that the doped complexes have adequate transparency in the UV region that is necessary for the large NLO response and also for its feasible applications in the optoelectronics.