A comparative DFT study of the effect of doping atoms of groups III, IV, and V on the electronic properties of phosphorene

The electronic, structural, and physical properties such as bond length, angles, Mulliken atomic charges, dipole moments, density of states, projector density of states, chemical potential, chemical hardness, global softness, electrophilicity index natural bond orbital, and quantum theory of atoms in the molecule analysis of phosphorene and its doped forms with the elements of groups III, IV, and V have been investigated by density functional theory. These calculations indicated that average bond lengths increase up to down in the groups. B-doped phosphorene has the lowest band gap. There are no considerable changes in dipole moments of doped phosphorene with respect to the pristine one. Ga- and In-doped phosphorenes have the largest reactivity. The E(2) values for the delocalization of the electrons between the bonds and doped atoms of group III are larger than those of groups IV and V. The calculated results state that doping decreases chemical potential with respect to the pure phosphorene, which means that doped atoms increase the reactivity.