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Theoretical studies on triaryamine‐based p‐type D‐D‐π‐A sensitizer
Author(s) -
Kong LiXiao,
He Mingfei,
Yan Wen,
Zhang ChangShan,
Ju XueHai
Publication year - 2019
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.201800413
Subject(s) - chemistry , absorption (acoustics) , density functional theory , oscillator strength , absorption spectroscopy , absorption efficiency , time dependent density functional theory , photochemistry , analytical chemistry (journal) , spectral line , computational chemistry , optics , organic chemistry , zoology , physics , astronomy , biology
Development of triaryamine‐based nonmetallic dye sensitizers is a hot topic in the solar cell research. A series of triaryamine‐based dyes WS1 – WS7 were designed with W1 as the prototype. Density functional theory (DFT) and time‐dependent‐DFT calculations were used to investigate the effects of the attached donor D on the absorption spectra and electronic properties of the dyes. The light‐harvesting efficiency (LHE), hole injection force (Δ G inj ), dye regeneration force (Δ G reg ), and charge recombination force (Δ G CR ) for all the dyes were predicted. The insertion of D not only results in a red shift in the absorption spectra for all dyes but also achieves a broader absorption for visible light. Compared with that of the prototype, the absorption peak of the dye WS7 has a red shift of 95 nm and an oscillator strength increase of 29%. The absorption peak of WS7 is wider and stronger, and the absorption range extends to 900 nm. The LHE and Δ G reg values of WS7 are 0.991 and −1.49 eV, respectively. On overall evaluation, WS7 is a promising candidate of a p‐type dye sensitizer with good light absorption and dye regeneration efficiency.