A DFT Study on the Electronic Structures and Conducting Properties of Rubrene and its Derivatives in Organic Field-Effect Transistors

Abstract We systematically studied the electronic structures and conducting properties of rubrene and its derivatives reported recently, and disscussed the influences of electron-withdrawing groups and chemical oxidation on the reorganization energies, crystal packing, electronic couplings, and char...

Descripción completa

Guardado en:

Detalles Bibliográficos
Autores principales:	Huipeng Ma, Na Liu, Jin-Dou Huang
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/00124379757c475b84ac6baf532e8e24
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

id	oai:doaj.org-article:00124379757c475b84ac6baf532e8e24
record_format	dspace
spelling	oai:doaj.org-article:00124379757c475b84ac6baf532e8e242021-12-02T15:05:23ZA DFT Study on the Electronic Structures and Conducting Properties of Rubrene and its Derivatives in Organic Field-Effect Transistors10.1038/s41598-017-00410-62045-2322https://doaj.org/article/00124379757c475b84ac6baf532e8e242017-03-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-00410-6https://doaj.org/toc/2045-2322Abstract We systematically studied the electronic structures and conducting properties of rubrene and its derivatives reported recently, and disscussed the influences of electron-withdrawing groups and chemical oxidation on the reorganization energies, crystal packing, electronic couplings, and charge injection barrier of rubrene. Hirshfeld surface analysis and quantum-chemical calculations revealed that the introduction of CF3 groups into rubrene decreases the H···H repulsive interaction and increases intermolecular F···H/H···F attractive interactions, which resulted in the tight packing arrangement and the increase of the electronic couplings, and finally cause the higer intrinsic hole-mobility in bis(trifluoromethyl)-dimethyl-rubrene crystal (μh = 19.2 cm2 V−1 s−1) than in rubrene crystal (μh = 15.8 cm2 V−1 s−1). In comparison, chemical oxidation reduces charge-carrier mobility of rubrene crystal by 2~4 orders of magnitude and increased the hole and electron injection barrier, which partly explains the rubrene-based field-effect transistor performance degrades upon exposure to air. Furthermore, we also discussed the influence of structural parameters of carbon nanotube (CNT) electrode on charge injection process, which suggests that the regulation of CNT diameters and increasing in thickness is an effective strategy to optimize CNT work functions and improve n-type OFET performances based on these organic materials.Huipeng MaNa LiuJin-Dou HuangNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 7, Iss 1, Pp 1-12 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Huipeng Ma Na Liu Jin-Dou Huang A DFT Study on the Electronic Structures and Conducting Properties of Rubrene and its Derivatives in Organic Field-Effect Transistors
description	Abstract We systematically studied the electronic structures and conducting properties of rubrene and its derivatives reported recently, and disscussed the influences of electron-withdrawing groups and chemical oxidation on the reorganization energies, crystal packing, electronic couplings, and charge injection barrier of rubrene. Hirshfeld surface analysis and quantum-chemical calculations revealed that the introduction of CF3 groups into rubrene decreases the H···H repulsive interaction and increases intermolecular F···H/H···F attractive interactions, which resulted in the tight packing arrangement and the increase of the electronic couplings, and finally cause the higer intrinsic hole-mobility in bis(trifluoromethyl)-dimethyl-rubrene crystal (μh = 19.2 cm2 V−1 s−1) than in rubrene crystal (μh = 15.8 cm2 V−1 s−1). In comparison, chemical oxidation reduces charge-carrier mobility of rubrene crystal by 2~4 orders of magnitude and increased the hole and electron injection barrier, which partly explains the rubrene-based field-effect transistor performance degrades upon exposure to air. Furthermore, we also discussed the influence of structural parameters of carbon nanotube (CNT) electrode on charge injection process, which suggests that the regulation of CNT diameters and increasing in thickness is an effective strategy to optimize CNT work functions and improve n-type OFET performances based on these organic materials.
format	article
author	Huipeng Ma Na Liu Jin-Dou Huang
author_facet	Huipeng Ma Na Liu Jin-Dou Huang
author_sort	Huipeng Ma
title	A DFT Study on the Electronic Structures and Conducting Properties of Rubrene and its Derivatives in Organic Field-Effect Transistors
title_short	A DFT Study on the Electronic Structures and Conducting Properties of Rubrene and its Derivatives in Organic Field-Effect Transistors
title_full	A DFT Study on the Electronic Structures and Conducting Properties of Rubrene and its Derivatives in Organic Field-Effect Transistors
title_fullStr	A DFT Study on the Electronic Structures and Conducting Properties of Rubrene and its Derivatives in Organic Field-Effect Transistors
title_full_unstemmed	A DFT Study on the Electronic Structures and Conducting Properties of Rubrene and its Derivatives in Organic Field-Effect Transistors
title_sort	dft study on the electronic structures and conducting properties of rubrene and its derivatives in organic field-effect transistors
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/00124379757c475b84ac6baf532e8e24
work_keys_str_mv	AT huipengma adftstudyontheelectronicstructuresandconductingpropertiesofrubreneanditsderivativesinorganicfieldeffecttransistors AT naliu adftstudyontheelectronicstructuresandconductingpropertiesofrubreneanditsderivativesinorganicfieldeffecttransistors AT jindouhuang adftstudyontheelectronicstructuresandconductingpropertiesofrubreneanditsderivativesinorganicfieldeffecttransistors AT huipengma dftstudyontheelectronicstructuresandconductingpropertiesofrubreneanditsderivativesinorganicfieldeffecttransistors AT naliu dftstudyontheelectronicstructuresandconductingpropertiesofrubreneanditsderivativesinorganicfieldeffecttransistors AT jindouhuang dftstudyontheelectronicstructuresandconductingpropertiesofrubreneanditsderivativesinorganicfieldeffecttransistors
_version_	1718388808024588288

A DFT Study on the Electronic Structures and Conducting Properties of Rubrene and its Derivatives in Organic Field-Effect Transistors

Ejemplares similares