Designing efficient materials for high-performance of non-fullerene organic solar cells through side-chain engineering on DBT-4F derivatives by non-fused-ring electron acceptors.

ABSTRACT

CONTEXT For the advancement in fields of organic and perovskite solar cells, various techniques of structural alterations are being employed on previously reported chromophores. In this study, the end-capped engineering is carried out on DBT-4F (R) by modifying terminal acceptors to improve optoelectronic and photovoltaic attributes. Seven molecules (AD1-AD7) are modeled using different push-pull acceptors. DFT/B3LYP/6-31G along with its time-dependent approach (TD-DFT) are on a payroll to investigate ground state geometries, absorption maxima (λmax), energy gap (Eg), excitation energy (Ex), internal reorganization energy, light harvesting efficiency (LHE), dielectric constant, open circuit voltage (VOC), fill factor (FF), etc. of OSCs. AD1 displayed the lowest band gap (1.76 eV), highest λmax (876 nm), lowest Ex (1.41 eV), and lowest binding energy (0.21 eV). Among various calculated parameters, all of the sketched molecules demonstrated greater dielectric constant when compared to R. The highest dielectric constant was exhibited by AD3 (56.26). AD5 exhibited maximum LHE (0.9980). Lower reorganization energies demonstrated improved charge mobility. AD5 and AD7 (1.63 and 1.68 eV) have higher values of VOC than R (1.51 eV). All novel molecules having outperforming attributes will be better candidates to enhance the efficacy of OSCs for future use. METHODS: Precisely, a DFT and TD-DFT analysis on all of the proposed organic molecules were conducted, using the functional MPW1PW91 at 6-31G (d,p) basis set to examine their optoelectronic aspects, additionally the solvent-state computations were studied with a TD-SCF simulation. For all these simulations, Guassian 09 and GuassView 5.0 were employed. Moreover, the Origin 6.0, Multiwfn 3.8, and PyMOlyze 1.1 software were utilized for the visual depiction of the graphs of absorption, TDM, and DOS, respectively of the studied molecules. A number of crucial aspects such as FMOs, bandgaps, light-harvesting efficiency, electrostatic potential, dipole moment, ionization potential, open-circuit voltage, fill factor, binding energy, interaction coefficient, chemical hardness-softness, and electrophilicity index were also investigated for the studied molecules.