Designing of pyrrolopyrazine-based electron transporting materials with architecture (A1-D-A2) in perovskite solar cells: a DFT study
Abstract In this study, the proposed method involves the confident insertion of π-spacer fragments between donor and acceptor parts of a newly designed (A1-D-A2) molecule into the reference molecule (PP2). Frontier molecular orbitals study using MPW1PW91/6-31G(d,p) level of DFT demonstrates that all...
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Nature Portfolio
2025-05-01
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| Series: | Scientific Reports |
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| Online Access: | https://doi.org/10.1038/s41598-025-87375-z |
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| author | Malik Muhammad Asif Iqbal Muzammil Hussain Riaz Hussain Waqar Ashraf |
| author_facet | Malik Muhammad Asif Iqbal Muzammil Hussain Riaz Hussain Waqar Ashraf |
| author_sort | Malik Muhammad Asif Iqbal |
| collection | DOAJ |
| description | Abstract In this study, the proposed method involves the confident insertion of π-spacer fragments between donor and acceptor parts of a newly designed (A1-D-A2) molecule into the reference molecule (PP2). Frontier molecular orbitals study using MPW1PW91/6-31G(d,p) level of DFT demonstrates that all designed molecules possess a lower band gap (2.62–3.35 eV) in comparison to R (3.77 eV). The absorption properties clearly show that all the designed molecules (DD1–DD8) have higher absorption values (434.44–566.40 nm) in the gas phase and (498.65–624.01 nm) in the solvent phase compared to R values of 380.32 nm in the gas phase and 415.61 nm in the solvent phase. Significant LHE values and the lowest λe values (0.0062–0.0110 eV) are observed in the designed molecules. This study will help researchers to design molecules for the development of efficient PSCs devices. |
| format | Article |
| id | doaj-art-2cbc9cbd3524485b84c476f6b7e35a4c |
| institution | OA Journals |
| issn | 2045-2322 |
| language | English |
| publishDate | 2025-05-01 |
| publisher | Nature Portfolio |
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| series | Scientific Reports |
| spelling | doaj-art-2cbc9cbd3524485b84c476f6b7e35a4c2025-08-20T02:10:54ZengNature PortfolioScientific Reports2045-23222025-05-0115112010.1038/s41598-025-87375-zDesigning of pyrrolopyrazine-based electron transporting materials with architecture (A1-D-A2) in perovskite solar cells: a DFT studyMalik Muhammad Asif Iqbal0Muzammil Hussain1Riaz Hussain2Waqar Ashraf3Department of Chemistry, University of OkaraDepartment of Chemistry, University of OkaraDepartment of Chemistry, University of OkaraDepartment of Mathematics and Natural Sciences, Prince Mohammad Bin Fahd UniversityAbstract In this study, the proposed method involves the confident insertion of π-spacer fragments between donor and acceptor parts of a newly designed (A1-D-A2) molecule into the reference molecule (PP2). Frontier molecular orbitals study using MPW1PW91/6-31G(d,p) level of DFT demonstrates that all designed molecules possess a lower band gap (2.62–3.35 eV) in comparison to R (3.77 eV). The absorption properties clearly show that all the designed molecules (DD1–DD8) have higher absorption values (434.44–566.40 nm) in the gas phase and (498.65–624.01 nm) in the solvent phase compared to R values of 380.32 nm in the gas phase and 415.61 nm in the solvent phase. Significant LHE values and the lowest λe values (0.0062–0.0110 eV) are observed in the designed molecules. This study will help researchers to design molecules for the development of efficient PSCs devices.https://doi.org/10.1038/s41598-025-87375-zAcceptorDensity functional theoryPerovskiteSolar cellsTransport material |
| spellingShingle | Malik Muhammad Asif Iqbal Muzammil Hussain Riaz Hussain Waqar Ashraf Designing of pyrrolopyrazine-based electron transporting materials with architecture (A1-D-A2) in perovskite solar cells: a DFT study Scientific Reports Acceptor Density functional theory Perovskite Solar cells Transport material |
| title | Designing of pyrrolopyrazine-based electron transporting materials with architecture (A1-D-A2) in perovskite solar cells: a DFT study |
| title_full | Designing of pyrrolopyrazine-based electron transporting materials with architecture (A1-D-A2) in perovskite solar cells: a DFT study |
| title_fullStr | Designing of pyrrolopyrazine-based electron transporting materials with architecture (A1-D-A2) in perovskite solar cells: a DFT study |
| title_full_unstemmed | Designing of pyrrolopyrazine-based electron transporting materials with architecture (A1-D-A2) in perovskite solar cells: a DFT study |
| title_short | Designing of pyrrolopyrazine-based electron transporting materials with architecture (A1-D-A2) in perovskite solar cells: a DFT study |
| title_sort | designing of pyrrolopyrazine based electron transporting materials with architecture a1 d a2 in perovskite solar cells a dft study |
| topic | Acceptor Density functional theory Perovskite Solar cells Transport material |
| url | https://doi.org/10.1038/s41598-025-87375-z |
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