Electronic and Optical Properties of Polythiophene Molecules and Derivatives

The electronic and optical properties of polythiophene (PT) for polymer light-emitting diodes (PLEDs) were calculated using density functional theory (DFT) and time-dependent DFT. We calculated the electronic and optical properties of thiophene and PT polymers with degrees of polymerization (DP) fro...

Descripción completa

Guardado en:

Detalles Bibliográficos
Autores principales:	Huai-Wen Tsai, Kan-Lin Hsueh, Mei-Hsin Chen, Che-Wun Hong
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	density function theory (DFT) polythiophene highest occupied molecular orbital (HOMO) lowest unoccupied molecular orbital (LUMO) band gap Crystallography QD901-999
Acceso en línea:	https://doaj.org/article/952e2d0073204e6db847d880c71aabad
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

id	oai:doaj.org-article:952e2d0073204e6db847d880c71aabad
record_format	dspace
spelling	oai:doaj.org-article:952e2d0073204e6db847d880c71aabad2021-11-25T17:17:47ZElectronic and Optical Properties of Polythiophene Molecules and Derivatives10.3390/cryst111112922073-4352https://doaj.org/article/952e2d0073204e6db847d880c71aabad2021-10-01T00:00:00Zhttps://www.mdpi.com/2073-4352/11/11/1292https://doaj.org/toc/2073-4352The electronic and optical properties of polythiophene (PT) for polymer light-emitting diodes (PLEDs) were calculated using density functional theory (DFT) and time-dependent DFT. We calculated the electronic and optical properties of thiophene and PT polymers with degrees of polymerization (DP) from 2 to 30 monomers (T1–T30) and their derivatives. The associated highest occupied molecular orbital (HOMO) energy, lowest unoccupied molecular orbital (LUMO) energy, band gaps, electron orbitals, and molecular structures were determined. As the DP increased, the LUMO energy gradually decreased, and the HOMO energy gradually increased. The band gap of PT approached 2 eV as the DP of the PT polymer increased from 1 to 30. The calculations and exchange–correlation functional were verified against values in the literature and experimental data from cyclic voltammetry (redox potential) and ultraviolet-visible, photoluminescence, and ultraviolet photoelectron spectra. The color of PT PLEDs can be adjusted by controlling the DP of the polymer and the substituents.Huai-Wen TsaiKan-Lin HsuehMei-Hsin ChenChe-Wun HongMDPI AGarticledensity function theory (DFT)polythiophenehighest occupied molecular orbital (HOMO)lowest unoccupied molecular orbital (LUMO)band gapCrystallographyQD901-999ENCrystals, Vol 11, Iss 1292, p 1292 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	density function theory (DFT) polythiophene highest occupied molecular orbital (HOMO) lowest unoccupied molecular orbital (LUMO) band gap Crystallography QD901-999
spellingShingle	density function theory (DFT) polythiophene highest occupied molecular orbital (HOMO) lowest unoccupied molecular orbital (LUMO) band gap Crystallography QD901-999 Huai-Wen Tsai Kan-Lin Hsueh Mei-Hsin Chen Che-Wun Hong Electronic and Optical Properties of Polythiophene Molecules and Derivatives
description	The electronic and optical properties of polythiophene (PT) for polymer light-emitting diodes (PLEDs) were calculated using density functional theory (DFT) and time-dependent DFT. We calculated the electronic and optical properties of thiophene and PT polymers with degrees of polymerization (DP) from 2 to 30 monomers (T1–T30) and their derivatives. The associated highest occupied molecular orbital (HOMO) energy, lowest unoccupied molecular orbital (LUMO) energy, band gaps, electron orbitals, and molecular structures were determined. As the DP increased, the LUMO energy gradually decreased, and the HOMO energy gradually increased. The band gap of PT approached 2 eV as the DP of the PT polymer increased from 1 to 30. The calculations and exchange–correlation functional were verified against values in the literature and experimental data from cyclic voltammetry (redox potential) and ultraviolet-visible, photoluminescence, and ultraviolet photoelectron spectra. The color of PT PLEDs can be adjusted by controlling the DP of the polymer and the substituents.
format	article
author	Huai-Wen Tsai Kan-Lin Hsueh Mei-Hsin Chen Che-Wun Hong
author_facet	Huai-Wen Tsai Kan-Lin Hsueh Mei-Hsin Chen Che-Wun Hong
author_sort	Huai-Wen Tsai
title	Electronic and Optical Properties of Polythiophene Molecules and Derivatives
title_short	Electronic and Optical Properties of Polythiophene Molecules and Derivatives
title_full	Electronic and Optical Properties of Polythiophene Molecules and Derivatives
title_fullStr	Electronic and Optical Properties of Polythiophene Molecules and Derivatives
title_full_unstemmed	Electronic and Optical Properties of Polythiophene Molecules and Derivatives
title_sort	electronic and optical properties of polythiophene molecules and derivatives
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/952e2d0073204e6db847d880c71aabad
work_keys_str_mv	AT huaiwentsai electronicandopticalpropertiesofpolythiophenemoleculesandderivatives AT kanlinhsueh electronicandopticalpropertiesofpolythiophenemoleculesandderivatives AT meihsinchen electronicandopticalpropertiesofpolythiophenemoleculesandderivatives AT chewunhong electronicandopticalpropertiesofpolythiophenemoleculesandderivatives
_version_	1718412546310930432

Electronic and Optical Properties of Polythiophene Molecules and Derivatives

Ejemplares similares