Structural Modeling of Fluorinated Quinoxaline Core–Based Chromophores for Efficient Photovoltaic Materials: A DFT Study

ABSTRACT Herein, a series of fluorinated quinoxaline core–based chromophores ( MTH1‐MTH6 ) with A 1 – π –A 2 – π –A 1 configuration was designed by structural modulation of end‐capped acceptors in MTHR . The quantum chemical calculations were accomplished at MPW1PW91/6‐311G(d,p) functional to explore optoelectronic and photovoltaic properties of these designed compounds. The findings revealed that all the derivatives exhibited narrow band gap ( E gap = 2.163–2.666 eV) with red shift spectra (610.24–766.944 eV in chloroform) as compared with MTHR . The designed compounds exhibited comparable open‐circuit voltage ( V oc ) and higher power conversion efficiencies (PCEs) as compared with the MTHR . Among the entitled chromophores, MTH1 was found to be a promising chromophore for organic solar cells (OSCs) owning to its lowest E gap (2.163 eV) with highest absorption peak (766.944 nm in chloroform and 717.709 nm in gaseous phase). The aforementioned findings indicate that molecular engineering of chromophores with extended acceptors enhances photovoltaic response, and this motivates researchers to develop highly effective photovoltaic devices.