A first principle study of benzimidazobenzophenanthrolin and tetraphenyldibenzoperiflanthene to design and construct novel organic solar cells

Abstract 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 + 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.