Probing DCV5T-Me for Organic Photovoltaics: A Comprehensive DFT and NEGF Study

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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Bibliographic Details
Main Authors: Souraya Goumri-Said, Rachida Rahmani, Abdelkader Chouaih, Mohammed Benali Kanoun
Format: Article
Language:English
Published: Elsevier 2025-06-01
Series:Chemical Physics Impact
Subjects:
Organic photovoltaics (OPVS)
DCV5T-Me molecule
Density functional theory (DFT)
Charge transport
Projected density of states (PDOS)
Molecule-electrode coupling
Online Access:http://www.sciencedirect.com/science/article/pii/S2667022425000301
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