DFT-guided structural modeling of end-group acceptors at Y123 core for sensitizers as high-performance organic solar dyes and NLO responses

Context The organic solar cells (OSCs) are being developed with the goal of improving their photovoltaic capabilities. Here, utilizing computational methods, six new nonfullerene acceptors (NFA) comprising dyes ( A1–A6 ) have been created by end-group alterations of the Y123 framework as a standard...

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Veröffentlicht in:	Journal of molecular modeling 2023-08, Vol.29 (8), p.262-262, Article 262
Hauptverfasser:	Hassan, Abrar U., Sumrra, Sajjad H., Zafar, Muddassar, Mohyuddin, Ayesha, Noreen, Sadaf, Güleryüz, Cihat
Format:	Artikel
Sprache:	eng
Schlagworte:	absorption Carrier mobility Characterization and Evaluation of Materials Charge transfer Chemistry Chemistry and Materials Science Computer Appl. in Life Sciences Computer Applications in Chemistry Conjugation Current carriers Dyes electric potential difference Electromagnetic absorption Molecular Medicine Molecular orbitals Open circuit voltage Optical properties Original Paper Photovoltaic cells Solar cells Theoretical and Computational Chemistry
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