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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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Hlavní autoři: Souraya Goumri-Said, Rachida Rahmani, Abdelkader Chouaih, Mohammed Benali Kanoun
Médium: Artigo
Jazyk:Inglês
Vydáno: Elsevier 2025-06-01
Edice:Chemical Physics Impact
Témata:
Organic photovoltaics (OPVS)
DCV5T-Me molecule
Density functional theory (DFT)
Charge transport
Projected density of states (PDOS)
Molecule-electrode coupling
On-line přístup:http://www.sciencedirect.com/science/article/pii/S2667022425000301
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