Improving the Electrical and Optical Properties of C40 Fullerene Using the Donor–Acceptor Groups

In the present study, the C40 fullerene was selected as the source of the π electrons and the electron-donor–acceptor groups was used to improve the optical and electrical properties of it. For this purpose the fullerene C40 molecule was sandwiched between the electron donor and acceptor groups, and its electronic and optical properties was calculated. The –NHLi, –CH2Li and –NCH3Li groups were used as electron donor groups and the –CN, –NO and –BH2 groups as electron acceptor groups. It was demonstrated that in comparison to its pristine form, the calculated Eg for sandwiched form of fullerene C40 molecules is lower. For instance for the BH2-C40-NCH3Li compound, the bond gap is about 1.3 eV which suggests a greater electrical conductivity of this compound than other compounds. On the other hand the highest Eg value for the CN–C40–CH2Li nanocluster is the value of 1.51 eV (highest obtained Eg). The optical properties of pristine fullerene and fullerene functionalized with electron donor and acceptor groups were investigated which drastic effect of donor and acceptor groups on C40 fullerene was observed. The results of this research may be useful in designing new photosensitizer.