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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Autors principals:	William Ojoniko Anthony, Muhammed Kabir Abubakar, Kehinde Gabriel Obiyenwa, Ibrahim Olasegun Abdulsalami, Olalekan Wasiu Salaw, Banjo Semire
Format:	Artigo
Idioma:	Inglês
Publicat:	Springer 2025-10-01
Col·lecció:	Discover Chemistry
Matèries:	Phenothiazine Phenoxazine Optoelectronic properties DSSCs DFT
Accés en línia:	https://doi.org/10.1007/s44371-025-00352-3
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