A Detailed DFT Study on Electronic Structures and Nonlinear Optical Properties of Doped C30

Abstract We present a systematic study on structural, electronic, optical properties of C 30 fullerene and its six doped counterparts, C 10 X 10 Y 10 (where, X=B, Al and Y=N, P, As) based on density functional theory calculation. All the fullerenes are energetically stable with cohesive energy per atom ranging from −5 to −8 eV. Chemical reactivity parameters are significantly enhanced due to doping. Further, nonlinear optics reveal that dopants bring remarkable change in polarizability and first hyperpolarizability of C 30 derivatives. This work ensures the important implementations of these systems in nonlinear optics as well as for designing optical protective materials. Finally, the electronic absorption spectra predict the possibility of using C 30 and heterofullerenes as photocatalyst in the visible region and UV light protection material in the UV region.