Tuning the Charge-Transport Parameters of Perylene Diimide Single Crystals via End and/or Core Functionalization: A Density Functional Theory Investigation.
Perylene tetracarboxylic diimide (PTCDI) derivatives stand out as one of the most investigated families of air-stable n-type organic semiconductors for organic thin-film transistors. Here, we use density functional theory to illustrate how it is possible to control the charge-transport parameters of...
| Publicado en: | Journal of the American Chemical Society Vol. 132; no. 10; pp. 3375 - 3388 |
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| Autores principales: | , , , |
| Formato: | Artículo |
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American Chemical Society
3/17/2010
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| Acceso en línea: | Ver este registro en EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=hlh&AN=48808406&site=ehost-live header: @attributes: shortDbName: hlh uiTerm: 48808406 longDbName: Humanities International Complete uiTag: AN controlInfo: bkinfo: jinfo: jid: 00027863 ACS jtl: Journal of the American Chemical Society issn: 00027863 maglogo: N pubinfo: dt: 3/17/2010 vid: 132 iid: 10 pid: 997 pub: American Chemical Society artinfo: ui: 48808406 10.1021/ja908173x ppf: 3375 ppct: 13 formats: tig: atl: Tuning the Charge-Transport Parameters of Perylene Diimide Single Crystals via End and/or Core Functionalization: A Density Functional Theory Investigation. aug: au: Delgado, M. Carmen Ruiz Eung-Gun Kim da Silva Filho, Demétrio A. Bredas, Jean-Luc affil: School of Chemistry and Biochemistry & Center for Organic Photonics and Electronics, Georgia Institute of Technology, Atlanta, Georgia 30332-0400 su: Perylene Organic semiconductors Functional analysis Aromatic compounds Halocarbons Semiconductors sug: subj: Perylene Organic semiconductors Functional analysis Aromatic compounds Halocarbons Semiconductors ab: Perylene tetracarboxylic diimide (PTCDI) derivatives stand out as one of the most investigated families of air-stable n-type organic semiconductors for organic thin-film transistors. Here, we use density functional theory to illustrate how it is possible to control the charge-transport parameters of PTCDIs as a function of the type, number, and positions of the substituents. Specifically, two strategies of functionalization related to core and end substitutions are investigated. While end-substituted PTCDIs present the same functional molecular backbone, their molecular packing in the crystal significantly varies; as a consequence, this series of derivatives constitutes an ideal test bed to evaluate the models that describe charge-transport in organic semiconductors. Our results indicate that large bandwidths along with small effective masses can be obtained with the insertion of appropriate substituents on the nitrogens, in particular halogenated aromatic groups. pubtype: Academic Journal doctype: Article src: R language: English refInfo: copyright: @attributes: flag: Y dt: @attributes: year: 2010 holdings: @attributes: islocal: N |
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