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Exploration of intriguing photovoltaic performance of selenophene-based functionalized A1-π-A2-π-A1-type materials: a DFT-based model study
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DOI：10.1007/s10825-026-02530-7.png)
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Abstract
En 中文
Non-fullerene acceptors (NFAs) provide improved solar cell efficiency and design versatility. This study involved the design of selenazole-based molecules (SPM1-SPM10) featuring an A1-pi-A2-pi-A1 architecture, achieved by modifying the SPMR reference by the inclusion of selenophene spacer and benzothiophene-based acceptors. DFT/TD-DFT methods were used at the M06/6-311G(d,p) level to perform various analyses including the FMOs, UV-Vis spectra, DOS, exciton binding energy, TDM, and open-circuit voltage (Voc) to investigate the optoelectronic characteristics. The results showed reduced energy gaps (2.059-2.274 eV), red-shifted absorption (751.419-807.662 nm), and low exciton binding energies (0.524-0.569 eV), hence corroborating efficient charge separation. Among all, SPM6 exhibited promising optical properties such as the least energy gap (Egap = 2.059 eV) and highest absorption (lambda max = 807.662 nm). These chromophores also showed significant photovoltaic properties (Voc = 1.601-1.929 V). Thus, they represent promising contenders for next-generation organic solar cells.
Keywords:
Selenazole
Organic solar cells
Non-fullerene acceptors
DFT
Photovoltaic properties
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