Exploration of photovoltaic behavior of fused triphenylamine moiety as core donor with modified acceptors: Star-shaped D-π-A conjugated systems

Muhammad Khalid, Ume Habiba Ishaque, Muhammad Adnan Asghar, Muhammad Adeel, Mohammed Mujahid Alam, Muhammad Imran, Rabia Baby, Ataualpa Albert Carmo Braga, Muhammad Fayyaz ur Rehman, Safwan Akram

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Abstract

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 EHOMO-ELUMO 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 (Eb = −0.337 to 1.400 eV) when compared with HBTR1 (Eb = 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.

Original languageEnglish
Article number127528
Number of pages13
JournalMaterials Chemistry and Physics
Volume299
Early online date21 Feb 2023
Publication statusPublished - 15 Apr 2023

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