Journal ArticleDOI
Quantum chemical studies on polythiophenes containing heterocyclic substituents: Effect of structure on the band gap
TLDR
This study illustrates the usefulness of quantum-mechanical calculations in understanding the effects of various structural parameters on optical band gap by comparing predicted band-gap values with experimental band gaps obtained from optical-absorption edge.Abstract:
Color tuning by the tailoring of substituents at the 3-position of thiophene is very encouraging, and comparative experimental and theoretical studies proved to be powerful in the search for a suitable design for the above. Since the novel polythiophene-based materials substituted with five-membered/six-membered ring containing sulphur and nitrogen at different positions are proven to be potential candidates for electron-transporting hole blocking functions, the structure-property relationship of these systems have been focused in the present study. Molecular-orbital calculations are applied to obtain the optimized geometries and band gaps of the thiophene oligomers. An oligomeric approach has been implemented for calculating the band gaps, and the theoretically obtained band gaps for the different model compounds are compared. Density-functional theory B3LYP∕6-31G* predicted band-gap values are compared with the experimental band gaps obtained from optical-absorption edge. The predicted values show littl...read more
Citations
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Journal ArticleDOI
Polythiophene: From Fundamental Perspectives to Applications
TL;DR: The field of organic electronics has been heavily impacted by the discovery and development of π-conjugated conducting polymers as mentioned in this paper, and polythiophene and its derivatives have been widely investigated computationally and experimentally for use in electronic devices such as light-emitting diodes, water purification devices, hydrogen storage, and biosensors.
BookDOI
Applications of Metaheuristics in Process Engineering
Jayaraman Valadi,Patrick Siarry +1 more
TL;DR: This book explains cutting-edge research techniques in related computational intelligence domains and their applications in real-world process engineering will be of interest to industrial practitioners and research academics.
Journal ArticleDOI
Structural and electronic properties of oligo- and polythiophenes modified by substituents.
Simon P. Rittmeyer,Axel Groß +1 more
TL;DR: The electronic and structural properties of oligo- and polythiophenes that can be used as building blocks for molecular electronic devices have been studied by using periodic density functional theory calculations, and the effect of substituents on the electronic structure of thiophene has been focused on.
Journal ArticleDOI
DFT and TD-DFT study on the structural and optoelectronic characteristics of chemically modified donor-acceptor conjugated oligomers for organic polymer solar cells
TL;DR: The structural and optoelectronic properties of several substituted poly[N-9′-heptadecanyl-2,7-carbazole-alt-5,5-(4′,7′-di-2-thienyl-2′,1′,3′-benzothiadiazole) (PCDTBT) conjugated oligomers have been investigated by density functional theory (DFT) and time-dependent densityfunctional theory (TD-DFT), and various electron-withdrawing and electron-donating groups were
Journal ArticleDOI
The Structural and Electronic Properties of Pristine and Doped Polythiophene: Periodic Versus Molecular Calculations
TL;DR: In this paper, the structural and electronic properties of polythiophene in periodic and oligomer forms have been investigated based on density functional theory calculations, in particular, the effects of Li or Cl adsorption onto a monolayer and Li-intercalation into bulk or bilayer polythsiophene are addressed using periodic calculations.
References
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Organic Electroluminescent Diodes
Ching Wan Tang,Steven A Vanslyke +1 more
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J. H. Burroughes,Donal D. C. Bradley,Adam R. Brown,R.N. Marks,K. D. Mackay,Richard H. Friend,P. L. Burns,Andrew B. Holmes +7 more
TL;DR: In this article, the authors demonstrate that poly(p-phenylene vinylene), prepared by way of a solution-processable precursor, can be used as the active element in a large-area light-emitting diode.
Journal ArticleDOI
Synthetic Principles for Bandgap Control in Linear pi-Conjugated Systems.
Journal ArticleDOI
Structural analysis of poly(3‐alkylthiophene)s
TL;DR: In this article, the microstructure of polymers was investigated by nuclear magnetic resonance, and it has been found that the polymers exhibit more types of structural units than expected from a simple coupling of adjacent thiophene moieties in 2,5′-positions.
Journal ArticleDOI
Electroluminescence from Substituted Poly(thiophenes) : From Blue to Near-Infrared
Mats Andersson,Magnus Berggren,Olle Inganäs,Göran Gustafsson,J. C. Gustafsson-Carlberg,D. Selse,Thomas Hjertberg,Olof Wennerström +7 more
TL;DR: In this article, a systematic approach to the control of the conjugation length along the poly(thiophene) backbone is presented, where the planarity of the main chain can be permanently modified by altering the pattern of s...