Probing DCV5T-Me for Organic Photovoltaics: A Comprehensive DFT and NEGF Study
This study presents a detailed computational analysis of the DCV5T-Me molecule to evaluate its potential for organic photovoltaic (OPV) applications. The optimized geometry demonstrates a stable donor-acceptor structure with well-aligned molecular orbitals conducive to charge transfer. Electronic st...
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| Language: | English |
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Elsevier
2025-06-01
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| Series: | Chemical Physics Impact |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2667022425000301 |
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| author | Souraya Goumri-Said Rachida Rahmani Abdelkader Chouaih Mohammed Benali Kanoun |
| author_facet | Souraya Goumri-Said Rachida Rahmani Abdelkader Chouaih Mohammed Benali Kanoun |
| author_sort | Souraya Goumri-Said |
| collection | DOAJ |
| description | This study presents a detailed computational analysis of the DCV5T-Me molecule to evaluate its potential for organic photovoltaic (OPV) applications. The optimized geometry demonstrates a stable donor-acceptor structure with well-aligned molecular orbitals conducive to charge transfer. Electronic structure calculations reveal a HOMO-LUMO energy gap of ∼1.89 eV, aligning with strong absorption in the visible and near-infrared regions, with a maximum absorption wavelength around 650 nm. Time-dependent density functional theory (TD-DFT) confirms significant intramolecular charge transfer excitations, characterized by high oscillator strengths and transition dipole moments. Transport property analysis highlights robust molecule-electrode coupling, facilitating efficient charge injection and tunneling through low-energy barrier flow. Molecular device simulations show high current densities under applied bias, indicating efficient charge transport through the molecular junction. These results suggest that DCV5T-Me possesses the structural and electronic attributes necessary for high-power conversion efficiency, making it a competitive candidate for next-generation non-fullerene OPV devices. |
| format | Article |
| id | doaj-art-a527142324ab4e02b20c3ff0601cd22f |
| institution | Kabale University |
| issn | 2667-0224 |
| language | English |
| publishDate | 2025-06-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Chemical Physics Impact |
| spelling | doaj-art-a527142324ab4e02b20c3ff0601cd22f2025-02-07T04:48:29ZengElsevierChemical Physics Impact2667-02242025-06-0110100842Probing DCV5T-Me for Organic Photovoltaics: A Comprehensive DFT and NEGF StudySouraya Goumri-Said0Rachida Rahmani1Abdelkader Chouaih2Mohammed Benali Kanoun3College of Science and General Studies, Physics Department, Alfaisal University, P.o. Box 50927, Riyadh 11533, Saudi Arabia; Corresponding author.Department of Process Engineering, Faculty of Sciences and Technology, University of Relizane, Relizane, Algeria; Laboratory of Technology and Solid's Properties (LTPS), University of Mostaganem, 27000 Mostaganem, AlgeriaLaboratory of Technology and Solid's Properties (LTPS), University of Mostaganem, 27000 Mostaganem, AlgeriaDepartment of Mathematics and Sciences, College of Humanities and Sciences, Prince Sultan University, P.O. Box 66833, Riyadh 11586, Saudi ArabiaThis study presents a detailed computational analysis of the DCV5T-Me molecule to evaluate its potential for organic photovoltaic (OPV) applications. The optimized geometry demonstrates a stable donor-acceptor structure with well-aligned molecular orbitals conducive to charge transfer. Electronic structure calculations reveal a HOMO-LUMO energy gap of ∼1.89 eV, aligning with strong absorption in the visible and near-infrared regions, with a maximum absorption wavelength around 650 nm. Time-dependent density functional theory (TD-DFT) confirms significant intramolecular charge transfer excitations, characterized by high oscillator strengths and transition dipole moments. Transport property analysis highlights robust molecule-electrode coupling, facilitating efficient charge injection and tunneling through low-energy barrier flow. Molecular device simulations show high current densities under applied bias, indicating efficient charge transport through the molecular junction. These results suggest that DCV5T-Me possesses the structural and electronic attributes necessary for high-power conversion efficiency, making it a competitive candidate for next-generation non-fullerene OPV devices.http://www.sciencedirect.com/science/article/pii/S2667022425000301Organic photovoltaics (OPVS)DCV5T-Me moleculeDensity functional theory (DFT)Charge transportProjected density of states (PDOS)Molecule-electrode coupling |
| spellingShingle | Souraya Goumri-Said Rachida Rahmani Abdelkader Chouaih Mohammed Benali Kanoun Probing DCV5T-Me for Organic Photovoltaics: A Comprehensive DFT and NEGF Study Chemical Physics Impact Organic photovoltaics (OPVS) DCV5T-Me molecule Density functional theory (DFT) Charge transport Projected density of states (PDOS) Molecule-electrode coupling |
| title | Probing DCV5T-Me for Organic Photovoltaics: A Comprehensive DFT and NEGF Study |
| title_full | Probing DCV5T-Me for Organic Photovoltaics: A Comprehensive DFT and NEGF Study |
| title_fullStr | Probing DCV5T-Me for Organic Photovoltaics: A Comprehensive DFT and NEGF Study |
| title_full_unstemmed | Probing DCV5T-Me for Organic Photovoltaics: A Comprehensive DFT and NEGF Study |
| title_short | Probing DCV5T-Me for Organic Photovoltaics: A Comprehensive DFT and NEGF Study |
| title_sort | probing dcv5t me for organic photovoltaics a comprehensive dft and negf study |
| topic | Organic photovoltaics (OPVS) DCV5T-Me molecule Density functional theory (DFT) Charge transport Projected density of states (PDOS) Molecule-electrode coupling |
| url | http://www.sciencedirect.com/science/article/pii/S2667022425000301 |
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