Designing of benzodithiophene acridine based Donor materials with favorable photovoltaic parameters for efficient organic solar cell

All the donor molecules have depicted better results compared to a reference molecule, but DR3TBDTC-M3 give exceptionally best results compared to other novel designed molecules. All designed donors were analysed as a donor acceptor interface with PCBM acceptor for charge interaction. The results depicted them as an efficient donor acceptor interface. [Display omitted] •Four small molecule donors (M1-M4) have been designed for photovoltaic applications.•Designed molecules have superior optoelectronic and photophysical parameters.•These molecules showed high charge mobility characteristics. To enhance the charge transfer properties in organic materials, four π-conjugated donor compounds, namely DR3TBDTC-M1, DR3TBDTC-M2, DR3TBDTC-M3, and DR3TBDTC-M4 are formulated and studied. The central core of the molecules is composed of benzodithiophene acridine connected with the terminal groups using three thiophene rings as a spacer. The optoelectronic analysis has indicated that from all the donors DR3TBDTC-M3 is better which has a greater λmax value of 505.4 nm than the reference molecule (DR3TBDTC) having a λmax value of 463.4 nm. Examination of the frontier molecular orbitals, the binding energy, transition density matrix, the reorganization energy, and open-circuit voltage are implemented that offered the fundamental knowledge on the transmission of charges and electronic excitation. With a small band gap (Eg = 3.97 eV), the DR3TBDTC-M3 compound excellently transfers its electron density from the HOMO to LUMO. In the reported compounds, the λe value of DR3TBDTC-M1 (0.01358 eV), DR3TBDTC-M3 (0.01680 eV), and DR3TBDTC-M4 (0.01169 eV) are found to be less than the reference having λe = 0.01795 eV. Likewise, DR3TBDTC-M3 provides the lowest λh = 0.01566 eV relative to DR3TBDTC λh = 0.01578 eV. It has been observed that the structural adaptation at the terminal modifies the charge transfer property in the molecule as all the designed molecules have shown better VOC and Eg as compared to the reference.