Energetic and spectroscopic properties of n-type and p-type C60 fullerene

C60 organic diodes have received considerable attention as components in low-cost and high-speed rectifiers. Regarding to that the geometric, electronic, and energetic properties, of substitutional C59X and exohedral and endohedral C60X fullerenes (X = B, N) were investigated using DFT method. This work demonstrates for the first time the energy barriers required for passing the doping B and N atoms from inside to outside the cavity of C60 fullerene and vice versa. One exciting finding is the duality behavior of C60B fullerene as n- and p-types in addition to the ability of IR and Raman spectra to distinguish between them. Moreover, the substitutional C59X and the exohedral and endohedral C60X fullerenes (X = B, N) are classified into n-type and p-type C60 fullerenes according to type and position of doped atoms. Finally, the obtained results can open the way for the formation of new organic electronic devices based on C60 fullerene. [Display omitted]