DFT study of polythiophene energy band gap and substitution effects

No Thumbnail Available
Date
2015
Profesor/a Guía
Facultad/escuela
Idioma
en
Journal Title
Journal ISSN
Volume Title
Publisher
Hindawi Publishing Corporation
Nombre de Curso
item.page.dc.rights
Atribución 4.0 Internacional (CC BY 4.0)
item.page.dc.rights
https://creativecommons.org/licenses/by/4.0/deed.es
Abstract
Polythiophene (PTh) and its derivatives are polymer-based materials with a π-conjugation framework. PTh is a useful photoelectric material and can be used in organic semiconductor devices, such as PLED, OLED, and solar cells. Their properties are based on molecular structure; the derivatives contain different substitutes in the 3 and 5 positions, such as electron-donating or electron-withdrawing groups. All molecular geometries were optimized at B3LYP/6-31G(d,p) level of theory. The energy gap (Egap) between the HOMO and LUMO levels is related to the π-conjugation in the PTh polymer backbone. In this study, the DFT calculations were performed for the nonsubstituted and 3,5-substituted variants to investigate the stability geometries and electrical properties. The theoretical calculations show that the substituted forms are stable, have low Egap, and are in good agreement with the experimental observations. © 2015 Si. Mohamed Bouzzine et al.
item.page.dc.description
Indexación: Scopus
Keywords
Citation
Journal of Chemistry Volume 20152015 Article number 296386
DOI
10.1155/2015/296386
Link a Vimeo