A Computational Insight on the Effect of Doping of Transition Metals and Group V Elements on the Electronic Properties of Phosphorene

The density functional theory at the B3LYP/6-311G(d,p) level was applied to investigate the structural, electronic, and physical parameters such as bond length, angles, dipole moments, total energy, chemical potential, electrophilicity index, softness, Mülliken atomic charges, density of states, natural bond orbitals, and quantum theory of atoms in molecules, of pristine and Sc, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, N, As, Sb, and Bi-doped phosphorene. The obtained results revealed that the largest structural deformation was observed in the Bi-doped structure. The Cu-doped phosphorene has the least bandgap and the highest conductivity. Doping of transition metals changes the dipole moments of the pristine phosphorene more than group V-doped models. The NBO calculations proved the largest E(2) belongs to the delocalization from σ* of P30-V94 to σ* of P62-V94. The positive value of implies the closed shell interactions. The chemical hardness of the structures is reduced with the doping of the elements.