A DFT Study of the Impact of Doping on the Electronic and Optical Properties of Indium Nitride Nanocage

Abstract

\n Density functional theory (DFT) calculations are used to investigate the structural, electronic, and optical properties of the significant fullerene-like cage of In12N12 nanoclusters with Zn (group II) and Si (group IV) dopants. In terms of formation energies and binding energies, the structural stability of the nanocages were studied. It has been seen that stability of the structure is slightly increases with the inclusion of doping. The study found that both the dopants significantly reduce the energy gap of the In12N12 nanocluster. The electronic properties of the In12N12 nanocluster seems to be sensitive to dopants, and it could be altered by a specific impurity. Moreover, electronic properties such as density of states (DOS) analysis, dipole moment, HOMO energies, LUMO energies, energy gaps, chemical potential, electron affinity, ionization potential, hardness, and electrophilicity index are also discussed. The optical absorption spectra of pure and doped nanocages were computed using TDDFT formalism. The maximum wavelength of the pure In12N12 nanocage is moved towards higher wavelength region within the infrared region after doping with Zn and Si, indicating a redshift.