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Computational design of phenoxazine and phenothiazine dye sensitizers with improved charge separation for application in DSSCs: a DFT study

Abstract This study utilizes DFT and TD-DFT calculations at the B3LYP/6-31G(d,p) level to design and evaluate eight metal-free organic dye sensitizers for DSSCs, comprising phenoxazine (POD1–POD4) and phenothiazine (PZD1–PZD4) donor groups, thiophene-based π-spacers, and 2-cyanoacrylic acid as the a...

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Principais autores: William Ojoniko Anthony, Muhammed Kabir Abubakar, Kehinde Gabriel Obiyenwa, Ibrahim Olasegun Abdulsalami, Olalekan Wasiu Salaw, Banjo Semire
Formato: Artigo
Idioma:Inglês
Publicado em: Springer 2025-10-01
coleção:Discover Chemistry
Assuntos:
Phenothiazine
Phenoxazine
Optoelectronic properties
DSSCs
DFT
Acesso em linha:https://doi.org/10.1007/s44371-025-00352-3
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