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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| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2025-06-01
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| Series: | Chemical Physics Impact |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2667022425000301 |
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| Summary: | 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. |
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| ISSN: | 2667-0224 |