A First Principle Study of Benzimidazobenzophenanthrolin and etraphenyldibenzoperiflanthene for Designing and Constructing Novel Organic Solar Cells

چکیده مقاله

In this study, through DFT and TDDFT computational methods and by using benzimidazobenzophenanthroline
(BBL) as an acceptor and tetraphenyldibenzoperiflanthene (DBP) as a donor, a Donor-Acceptor (D-A) system was
devised on the purpose of designing and simulating organic solar cells. The optimization of this system was done
in the basic state using the basis set and the method of B3LYP/6-311 þ G*. The energy of HOMO and LUMO
orbitals and the electron localization function (ELF) were also investigated. The LUMO orbital energy of the
acceptor (A) was 0.51 eV less than that of the donor (D), which is close to the ideal value. The computation of the
excited state was performed by using the CAM-B3LYP method and the same basis set. The hole-electron theory
implemented in the excited state visually proved a charge transfer (CT) for the D-A system, which was based on
the computations in the ground state. Typically, organic solar cells have a CT at one wavelength. The CT results
show that there are two considerable CTs at 356- and 487-nm wavelengths, indicating the acceptable efficiency of
this system.