Structural and electronic properties of XY-doped (AlN, AlP, GaN, GaP) C58 fullerenes: a DFT study

Structural and electronic properties of C-60 fullerene nano-cages doped with GaP, GaN, AlP, and AlN were performed by density functional theory (DFT) at the B3LYP method and 6-31G** basis set. The results exhibit that AlP-doped fullerene has the most gap energy (2.383 eV), and the lowest one refers to GaN (2.283 eV), and there is not considerable difference in the range of gap energies. Therefore, it is clear that GaN has the most potential to translate electron. Hence, the use of GaN-doped fullerene in electronical devices could be more acceptable than those of AlN, AlP, and GaP. To examine the effect of the corresponding doping on the thermodynamic parameters of these systems, we have investigated parameters such as chemical potential, chemical hardness, electrophilicity, and the highest electronic charge transferred in the related structures.