Design of Novel Tellurium and Selenium Containing Semiconducting Polymers Using Quantum Mechanical Tools
No Thumbnail Available
Date
2017
Authors
Journal Title
Journal ISSN
Volume Title
Publisher
Elsevier
Open Access Color
OpenAIRE Downloads
OpenAIRE Views
Abstract
Structural, optical and electronic properties of the two novel donor-acceptor-donor type conjugated polymers based on 4,7-di(selenophen-2-yl)benzo[c][1,2,5]selenadiazole (SeSeSe) and 4,7-di(tellurophen-2-yl)benzo[c][1,2,5]telluradiazole (TeTeTe) are investigated by means of quantum chemical calculations utilizing conventional and long-range corrected hybrid functionals. The lowest energy structures of the SeSeSe and TeTeTe monomers and oligomers are revealed through conformational analysis, while their electronic properties are obtained from density functional theory (DFT) molecular orbital calculations and optical properties are obtained from the time dependent DFT (TD-DFT) calculations for UV-vis absorption spectra. Electronic band gaps that directly affect the semiconducting properties of these novel polymers are calculated by using linear regression analysis of DFT data, and also periodic boundary conditions calculations (PBC-DFT). Our results indicate that SeSeSe and TeTeTe polymers have considerably lower band gap values than that of their furan-, thiophene-, benzooxadiazole- and benzothiadiazole-based analogs. The novel SeSeSe and TeTeTe polymers with improved optical and electronic properties may have an important role in the near future, especially for the optoelectronic and photovoltaic applications. (C) 2016 Elsevier B.V. All rights reserved.
Description
Kayi, Hakan/0000-0001-7300-0325
ORCID
Keywords
Polymer solar cells, Density functional theory, Band gap, Donor-acceptor-donor, Tellurophene benzotelluradiazole, Selenophene benzoselenadiazole
Turkish CoHE Thesis Center URL
Fields of Science
Citation
WoS Q
Q3
Scopus Q
Q3
Source
Volume
1099
Issue
Start Page
45
End Page
54