Modeling polymer dielectric/pentacene interfaces: On the role of electrostatic energy disorder on charge carrier mobility

Nicolas G. Martinelli, Matteo Savini, Luca Muccioli, Yoann Olivier, Frédéric Castet, Claudio Zannoni, David Beljonne, Jérôme Cornil

Résultats de recherche: Contribution à un journal/une revueArticle

Résumé

Force-field and quantum-chemical calculations are combined to model the packing of pentacene molecules at the atomic level on two polymer dielectric layers (poly(methyl methacrylate) (PMMA) versus polystyrene (PS)) widely used in field-effect transistors and to assess the impact of electrostatic interactions at the interface on the charge mobility values in the pentacene layers. The results show unambiguously that the electrostatic interactions introduce a significant energetic disorder in the pentacene layer in contact with the polymer chains; a drop in the hole mobility by a factor of 5 is predicted with PS chains while a factor of 60 is obtained for PMMA due to the presence of polar carbonyl groups.

langue originaleAnglais
Pages (de - à)3254-3261
Nombre de pages8
journalAdvanced functional materials
Volume19
Numéro de publication20
Les DOIs
étatPublié - 23 oct. 2009
Modification externeOui

Empreinte digitale

Carrier mobility
Coulomb interactions
carrier mobility
Charge carriers
Polymethyl methacrylates
charge carriers
Electrostatics
Polystyrenes
Polymers
disorders
Polymethyl Methacrylate
electrostatics
polymethyl methacrylate
Hole mobility
polystyrene
polymers
Field effect transistors
hole mobility
field theory (physics)
Molecules

Citer ceci

Martinelli, Nicolas G. ; Savini, Matteo ; Muccioli, Luca ; Olivier, Yoann ; Castet, Frédéric ; Zannoni, Claudio ; Beljonne, David ; Cornil, Jérôme. / Modeling polymer dielectric/pentacene interfaces : On the role of electrostatic energy disorder on charge carrier mobility. Dans: Advanced functional materials. 2009 ; Vol 19, Numéro 20. p. 3254-3261.
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abstract = "Force-field and quantum-chemical calculations are combined to model the packing of pentacene molecules at the atomic level on two polymer dielectric layers (poly(methyl methacrylate) (PMMA) versus polystyrene (PS)) widely used in field-effect transistors and to assess the impact of electrostatic interactions at the interface on the charge mobility values in the pentacene layers. The results show unambiguously that the electrostatic interactions introduce a significant energetic disorder in the pentacene layer in contact with the polymer chains; a drop in the hole mobility by a factor of 5 is predicted with PS chains while a factor of 60 is obtained for PMMA due to the presence of polar carbonyl groups.",
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Martinelli, NG, Savini, M, Muccioli, L, Olivier, Y, Castet, F, Zannoni, C, Beljonne, D & Cornil, J 2009, 'Modeling polymer dielectric/pentacene interfaces: On the role of electrostatic energy disorder on charge carrier mobility', Advanced functional materials, VOL. 19, Numéro 20, p. 3254-3261. https://doi.org/10.1002/adfm.200901077

Modeling polymer dielectric/pentacene interfaces : On the role of electrostatic energy disorder on charge carrier mobility. / Martinelli, Nicolas G.; Savini, Matteo; Muccioli, Luca; Olivier, Yoann; Castet, Frédéric; Zannoni, Claudio; Beljonne, David; Cornil, Jérôme.

Dans: Advanced functional materials, Vol 19, Numéro 20, 23.10.2009, p. 3254-3261.

Résultats de recherche: Contribution à un journal/une revueArticle

TY - JOUR

T1 - Modeling polymer dielectric/pentacene interfaces

T2 - On the role of electrostatic energy disorder on charge carrier mobility

AU - Martinelli, Nicolas G.

AU - Savini, Matteo

AU - Muccioli, Luca

AU - Olivier, Yoann

AU - Castet, Frédéric

AU - Zannoni, Claudio

AU - Beljonne, David

AU - Cornil, Jérôme

PY - 2009/10/23

Y1 - 2009/10/23

N2 - Force-field and quantum-chemical calculations are combined to model the packing of pentacene molecules at the atomic level on two polymer dielectric layers (poly(methyl methacrylate) (PMMA) versus polystyrene (PS)) widely used in field-effect transistors and to assess the impact of electrostatic interactions at the interface on the charge mobility values in the pentacene layers. The results show unambiguously that the electrostatic interactions introduce a significant energetic disorder in the pentacene layer in contact with the polymer chains; a drop in the hole mobility by a factor of 5 is predicted with PS chains while a factor of 60 is obtained for PMMA due to the presence of polar carbonyl groups.

AB - Force-field and quantum-chemical calculations are combined to model the packing of pentacene molecules at the atomic level on two polymer dielectric layers (poly(methyl methacrylate) (PMMA) versus polystyrene (PS)) widely used in field-effect transistors and to assess the impact of electrostatic interactions at the interface on the charge mobility values in the pentacene layers. The results show unambiguously that the electrostatic interactions introduce a significant energetic disorder in the pentacene layer in contact with the polymer chains; a drop in the hole mobility by a factor of 5 is predicted with PS chains while a factor of 60 is obtained for PMMA due to the presence of polar carbonyl groups.

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JF - J. Comp. Chem.

SN - 1616-301X

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