Tuning the electronic, photophysical and charge transfer properties of small D-A molecules based on Thienopyrazine-terthienyls by changing the donor fragment: A DFT study
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Archivos
Fecha
2017
Profesor/a Guía
Facultad/escuela
Idioma
en
Título de la revista
ISSN de la revista
Título del volumen
Editor
Sociedad Chilena de Quimica
Nombre de Curso
Licencia CC
Attribution-NonCommercial 4.0 International
CC BY-NC 4.0
Deed
Licencia CC
https://creativecommons.org/licenses/by-nc/4.0/deed.en
Resumen
Four acceptor-donor organic conjugated molecules based on thieno[3,4-b]pyrazine-terthienyls were analyzed in order to explore the effect of the donor substituent on their molecular structures, electronic and optical properties. Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD/DFT) calculations were carried out employing the B3LYP hybrid functional in combination with the 6-31G(d,p) basis set. The results suggests that the addition of electron-donating substituents to the conjugated molecules can diminish their energy gap value, which is beneficial to the photon harvesting. The lowest-lying absorption spectra of compounds substituted with electron donor groups exhibited a red-shift and a high oscillation factor compared with the unsubstituted molecule. Additionally, the ionization potential (IP), electron affinity (EA), reorganization energy (λ) and open-circuit voltage (Voc) of the molecules were evaluated. According to these values, the molecules show good photovoltaic properties, and efficient charge transfer for hole and electron and balanced charges.
Notas
Indexación: Scopus
Palabras clave
Charge transfer properties, DFT, Donor-acceptor, Thienopyrazine
Citación
Journal of the Chilean Chemical Society Volume 62, Issue 3, Pages 3637 - 36462017
DOI
10.4067/s0717-97072017000303637