Search

Development of novel materials for organic solar cells is a booming area of current research. Fused-ring electron accepters are the potential agents of revolution in organic photovoltaic devices and revealing high efficiency in organic solar cells. This study highlights the novel quad-rotor-shaped molecules as first example of efficient fused-ring non-fullerene acceptor materials with proficient photovoltaic parameters for their utilization in high-performance organic solar cells. First time, eight quad-rotor-shaped fused-ring electron accepters (QRFR-1–QRFR-8) are developed via modulating end-caps of experimentally synthesized (BFTT-TN) molecule (QRFR). Optoelectronic properties of proposed molecules are determined using frontier molecular orbitals (FMO), UV–Visible, density of state (DOS), overlap DOS (ODOS), transition density matrix (TDM) heat maps, open circuit voltage (Voc), binding energies (Eb), reorganization energy of electron (λe), hole (λh), charge transfer analysis, and compared with reference QRFR. All proposed fused-ring electron accepters disclose less energy gap and λmax in near IR region than QRFR after end-capped engineering. Highest Voc with respect to HOMOPM6–LUMOacceptor is found 1.66 V in QRFR-6 than QRFR (1.63 V). Eb values of QRFR-1–QRFR-8 are found better and comparable with QRFR. The λe is found smaller than QRFR in all molecules except QRFR-5. The proposed quad-rotor-shaped molecules exhibit proficient photovoltaic features and can serve as best candidate for organic solar cells when blended with PM6 film. This study not only enlightens the researchers to use end-capped reforms as effective tactic for designing materials, but also provides novel quad-rotor-shaped materials to experimentalist for synthesis and their usage in future application of organic solar cells. [ABSTRACT FROM AUTHOR]

Fullerene-free organic chromophores have drawn considerable attention as successful photonic devices for organic solar cells. So, a series of novel non-fullerene-based donor molecules (HBTD2–HBTD9) were fabricated via structural modification of the terminal acceptor groups from HBTR1. In order to achieve the photovoltaic, photophysical, and electronic behavior of fore-said compounds, density functional theory/time-dependent density functional theory (DFT/TD-DFT) based analyses were accomplished at B3LYP functional along with 6-311G(d,p) basis set. The optical and electrical characteristics of the derivatives were compared with HBTR1 architecture. All designed molecules exhibited a lower E HOMO - E LUMO band gap (2.183–4.106 eV) with a red shift in absorbance compared to the reference compound (4.179 eV). All derivatives (HBTD2–HBTD9), except HBTD3 , showed a greater exciton dissociation rate due to low binding energy (E b = −0.337 to 1.400 eV) when compared with HBTR1 (E b = 1.401 eV). Interestingly, HBTD9 manifested to be the prime candidate for non-fullerene organic solar cells (NF–OSCs) owing to the lowest energy band gap, large mobility of charges, and least value of binding energy while holding an excellent redshift value compared to all the designed chromophores. This study revealed that these chromophores would be potential competitors in manufacturing effective optoelectronic materials. • Designing of acridine based donor materials (HBTD2 - HBTD9) from HBTR1 via efficient acceptors. • Study of photovoltaic properties of aforesaid compounds through DFT. • Investigation of opto-electronic properties at B3LYP/6-311G(d,p) functional of DFT. • Efficacy of designed compounds was explored by investigating open circuit voltage. [ABSTRACT FROM AUTHOR]