Search

Porphyrin‐based non‐fullerene acceptors (NFAs) have shown pronounced potential for assembling low‐bandgap materials with near‐infrared (NIR) characteristics. Herein, panchromatic‐type porphyrin‐based molecules (POR1–POR5) are proposed by modulating end‐capped acceptors of a highly efficient porphyrin‐based NFA PORTFIC(POR) for organic solar cells (OSCs). Quantum chemical structure‐property relationship has been studied to discover photovoltaic and optoelectronic characteristics of POR1–POR5. Results show that optoelectronic properties of the POR1–POR5 are better in all aspects when compared with the reference POR. All proposed NFAs particularly POR5 proved to be the preferable porphyrin‐based NIR sensitive NFA for OSCs applications owing to lower energy gap (1.56 eV), transition energy (1.11 eV), binding energy (Eb=0.986 eV), electron mobility (λe=0.007013Eh), hole mobility (λh=0.004686 Eh), high λmax=1116.27 nm and open‐circuit voltage (Voc=1.96 V) values in contrast to the reference POR and other proposed NFAs. This quantum chemical insight provides sufficient evidence about excellent potential of the proposed porphyrin‐based NIR sensitive NFA derivatives for their use in OSCs. [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]