A computational study of thiophene containing small-molecule electron acceptors for non-fullerene organic photovoltaic cells

Abstract

During the past few years, researchers have devoted extensive efforts to improve organic solar cell (OSC) performance to reach interesting power conversion efficiencies (PCE) exceeding 10 %. Among heterojunctions OSCs (BHJ) types, Fullerene based small molecule acceptors (SMAs) have proved to be a favorable option in virtue of their high-power conversion efficiency (PCE), good electronic conductivity and superior charge segregation. Yet, they represent some serious limitations, such as low light absorption over 600 nm, solubility in organic solvents, and inefficient processing. Accordingly, the so-called non-fullerene acceptors (NFA) organic group was developed and showed excellent characteristics over fullerene acceptors with their easily tunable band gap, strong absorption in the visible region, low voltage loss, good morphological stability and simple fabrication techniques. In the present paper, a series of non-fullerene electron acceptors (C1–C4) were designed by modifying the reference material R. we have obtained new conjugated organic structures by adding more functional capped units. The quantum chemical study (DFT/TD-DFT) approach was used to perform theoretical calculations in order to characterize the effect of end group redistribution via the frontier molecular orbital (FMO), optical absorption, reorganization energy in accordance with R. Using PTB7-Th as an electron donor, open circuit voltage (Voc), photovoltaic properties and intermolecular charge transfer have been also calculated for all the conceived compounds. The findings revealed that all engineered materials (C1–C4) possess narrow band gap and great optical characteristics. In addition the proposed structures have displayed comparatively lower electron and hole reorganization energies, we have found that C1 represents the lowest electron and hole reorganization energies, respectively 0.048 eV and 0.028 eV, consequently the highest electron and hole mobility [1]. These interesting outcomes could prove proposed electron acceptors to be excellent candidates in the improvement of optoelectronic properties of organic solar cell technology.