Abstract
Theoretical modeling of the photophysical properties of materials (both low-weighted and polymeric) for energy harvesting represents an attractive area of fundamental and applied research. In this area meaningful results can be obtained only in the presence of realistic models keeping intact the atomistic complexity which, in this system, is usually very high. Herein we propose a model study, carried out on a typical building block for energy harvesting materials, 4,7-dithien-2-yl-2,1,3-benzothiadiazole (DTB), with the precise aim to theoretically reproduce the charge-transfer S0–S1 UV–vis signal in different solvents and also to provide some hints for interpreting the large Stokes-shift observed in its fluorescence spectra. Results show that the DTB spectral (absorption) features are the result of an intimate interplay between chromophore thermal fluctuations and environmental dynamical (electrostatic) perturbation. Deep inspection of the results also confirms the possibility of modulating the chromophor...
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
