Computational investigation of tuning the electronic ability and featured for heterofullerene based dye sensitized solar cells

Abstract

The structural characteristics of the heteroatom substituted fullerene to improve its physical and chemical properties are discussed in this work, highlighting possible applications in aromaticity, photocatalysis, solar cells, and superconducting materials. The energy gap of doped fullerene lowers significantly, making C31Nb a more reactive material and transforming it into an efficient superconductor. The molecular structure, energy and relative stabilities of the heterofullerene were examined and evaluated to determine the material's identification. According to the results analysis, the extra niobium atom and substituted carbon atom improve the electronic stability of heterofullerene. Using 13C NMR nuclear independent chemical shift, the stability of each fullerene and aromatic found in nature is discovered. Furthermore, the simulated infrared spectra of fullerene are reviewed, and the major distinctive peaks are given to different functional groups. NBO study which shows the intermolecular charge transfer from the donor to the acceptor in doped fullerene, demonstrates that the strong intermolecular contact between carbon and niobium atoms makes this material a notable material for NLO property.