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

Ali Ayoubi Kashkooli,Hamid Reza Shamlouei,Abdolmohammad Ghaedi

doi:10.1007/s10876-021-02184-4

Ali Ayoubi Kashkooli, Hamid Reza Shamlouei + Show 1 more

Open Access

https://doi.org/10.1007/s10876-021-02184-4

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Abstract

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.

Highlights

The photosensitizers are known as molecules that may be used to cause photochemical changes in other molecules [1]
The C50 fullerene was used as the source of the π electrons and to enhance its optical properties the electron donoracceptor groups were used
The results show that the electronic and optical property of C50 is considerably enhanced by donor and acceptor group presence

Summary

Introduction

The photosensitizers are known as molecules that may be used to cause photochemical changes in other molecules [1]. Absorption of ultraviolet or visible light and its transmission to adjacent molecules is an important feature of photosensitizers They usually have large delocalized π-framework that lowers the energy of absorbed light. Due to their very pricey syntheses, extensive usages of the porphyrin molecules, as the most known types of photosensitizers, were decreased. Other options with a delocalized π-framework for use as photosensitizers are [5] circulene and [7] circulene molecules, which had been tried to improve their optical properties with electron donor and electron acceptor groups [18,19]. Other types of fullerenes contain twelve pentagons and different numbers of hexagons They commonly are highly sensitive to light which variations in the wavelength of light influence the electrical property of these materials. Improving the electrical and optical of it by the donor and acceptor groups was studied

Computational detail

Electronic Properties

Conclusion

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