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Tunable Photophysical Properties of Thiophene Based Chromophores: Conjoined Experimental and Theoretical Investigation
摘要： In this paper we report synthesis and photophysical properties of six novel thiophene derivatives (ThD) with D-π-A structure. The subject of this work are three nitrophenyls (1) BT-Th-NO2 and three benzonitriles (2) BT-Th-CN, substituted at different positions of aromatic ring ((a) ortho-, (b) meta- or (c) para-). Dyes were obtained using simple three-step synthesis and their chemical structures were confirmed by 1H and 13C NMR, IR as well as high resolution mass spectrometry. The influence of positional isomerism on optical properties has been explored experimentally and theoretically. The photophysical properties were investigated using steady-state as well as time-resolved spectroscopy and the obtained results were supported by quantum-chemical calculations. TD-DFT calculations indicated that charge-transfer strength can be correlated with the observed optical properties. In addition, the influence of the acceptor position on photoluminescence spectra, fluorescence quantum yields and emission lifetimes was specified. We show that ThD optical properties can be tuned in wide spectral range by the change made in only single step of synthesis reaction.
关键词： push-pull chromophores,Thiophene derivatives,TD-DFT,quantum yield,charge transfer
更新于2025-11-19 16:46:39
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Theoretical studies on D-A-??-A and D-(A-??-A)2 dyes with thiophene-based acceptor for high performance p-type dye-sensitized solar cells
摘要： Eight p-type dyes with D-A-π-A or D-(A-π-A)2 structures were designed to investigate the effect of thiophene derivatives acting as acceptors on the properties of the sensitizers. Structure optimizations were performed by the density functional theory (DFT) method, and the electronic and absorption characters were obtained with the time-dependent DFT (TD-DFT). The results show that all the eight dyes have an excellent light harvesting efficiency (LHE) performance (0.99–1.00). And the driving forces of hole injection (ΔGinj) and dye regeneration (ΔGreg) of all dyes are more negative than (cid:0) 0.2 eV, resulting in an efficient hole injection and dye regeneration. Furthermore, the dyes with 2,3-dimethylpyrazine thiophene moiety (DMPZT-1) have the narrowest energy gaps. Importantly, the dyes with DMPZT-1 moiety display red shifts of the UV–vis absorption and enhanced absorptions of visible light (400–800 nm) in comparison to their prototype. In addition, the charge recombination (ΔGCR) performance of A1 and B1 is improved by DMPZT-1. Compared with the D-A-π-A dyes, the additional -A-π-A chain in D-(A-π-A)2 could decrease energy gap further and improve the visible light adsorption, LHE, and driving forces for hole injection and charge regeneration (ΔGinj and ΔGreg). Replacing thiophene with DMPZT-1 acceptor is an effective way to improve the performance of the dyes.
关键词： DFT,p-type organic sensitizers,DSSCs,D-A-π-A,Thiophene derivatives
更新于2025-09-23 15:21:01