{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Arshad MN"],"funding":["King Abdulaziz University"],"pagination":["1508"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC10051165"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["15(6)"],"pubmed_abstract":["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 π<sub>1</sub>-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<sub>max</sub> = 655"],"journal":["Polymers"],"pubmed_title":["Enhancing the Photovoltaic Properties via Incorporation of Selenophene Units in Organic Chromophores with A<sub>2</sub>-π<sub>2</sub>-A<sub>1</sub>-π<sub>1</sub>-A<sub>2</sub> Configuration: A DFT-Based Exploration."],"pmcid":["PMC10051165"],"funding_grant_id":["IFPRC-102-130-2020"],"pubmed_authors":["Alotaibi MM","Alamry KA","Asiri AM","Shafiq I","Arshad MN","Khalid M","Khan A","Braga AAC","Asad M"],"additional_accession":[]},"is_claimable":false,"name":"Enhancing the Photovoltaic Properties via Incorporation of Selenophene Units in Organic Chromophores with A<sub>2</sub>-π<sub>2</sub>-A<sub>1</sub>-π<sub>1</sub>-A<sub>2</sub> Configuration: A DFT-Based Exploration.","description":"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 π<sub>1</sub>-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<sub>max</sub> = 655","dates":{"release":"2023-01-01T00:00:00Z","publication":"2023 Mar","modification":"2025-04-22T18:12:09.444Z","creation":"2025-02-19T00:13:51.105Z"},"accession":"S-EPMC10051165","cross_references":{"pubmed":["36987288"],"doi":["10.3390/polym15061508"]}}