biostudies-literatureArshad MNKing Abdulaziz University1508https://www.ebi.ac.uk/biostudies/studies/S-EPMC10051165biostudies-literatureUnknown15(6)Currently, polymer organic solar cells (POSCs) are widely utilized due to their significant application, such as low-cost power conversion efficiencies (PCEs). Therefore, we designed a series of photovoltaic materials (<b>D1, D2, D3, D5</b> and <b>D7</b>) by the incorporation of selenophene units (<i>n</i> = 1-7) as π₁-spacers by considering the importance of POSCs. Density functional theory (DFT) calculations were accomplished at MPW1PW91/6-311G (d, p) functional to explore the impact of additional selenophene units on the photovoltaic behavior of the above-mentioned compounds. A comparative analysis was conducted for designed compounds and reference compounds (<b>D1</b>). Reduction in energy gaps (∆E = 2.399 - 2.064 eV) with broader absorption wavelength (λ_max = 655PolymersEnhancing the Photovoltaic Properties via Incorporation of Selenophene Units in Organic Chromophores with A₂-π₂-A₁-π₁-A₂ Configuration: A DFT-Based Exploration.PMC10051165IFPRC-102-130-2020Alotaibi MMAlamry KAAsiri AMShafiq IArshad MNKhalid MKhan ABraga AACAsad MfalseEnhancing the Photovoltaic Properties via Incorporation of Selenophene Units in Organic Chromophores with A₂-π₂-A₁-π₁-A₂ Configuration: A DFT-Based Exploration.Currently, polymer organic solar cells (POSCs) are widely utilized due to their significant application, such as low-cost power conversion efficiencies (PCEs). Therefore, we designed a series of photovoltaic materials (<b>D1, D2, D3, D5</b> and <b>D7</b>) by the incorporation of selenophene units (<i>n</i> = 1-7) as π₁-spacers by considering the importance of POSCs. Density functional theory (DFT) calculations were accomplished at MPW1PW91/6-311G (d, p) functional to explore the impact of additional selenophene units on the photovoltaic behavior of the above-mentioned compounds. A comparative analysis was conducted for designed compounds and reference compounds (<b>D1</b>). Reduction in energy gaps (∆E = 2.399 - 2.064 eV) with broader absorption wavelength (λ_max = 6552023-01-01T00:00:00Z2023 Mar2025-04-22T18:12:09.444Z2025-02-19T00:13:51.105ZS-EPMC100511653698728810.3390/polym15061508