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

Research output: Contribution to journalArticle

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.

Original languageEnglish
Pages (from-to)3254-3261
Number of pages8
JournalAdvanced functional materials
Volume19
Issue number20
DOIs
Publication statusPublished - 23 Oct 2009
Externally publishedYes

Fingerprint

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

Cite this

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. In: Advanced functional materials. 2009 ; Vol. 19, No. 20. pp. 3254-3261.
@article{4700b265c5a94bb48de11f4734998631,
title = "Modeling polymer dielectric/pentacene interfaces: On the role of electrostatic energy disorder on charge carrier mobility",
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.",
author = "Martinelli, {Nicolas G.} and Matteo Savini and Luca Muccioli and Yoann Olivier and Fr{\'e}d{\'e}ric Castet and Claudio Zannoni and David Beljonne and J{\'e}r{\^o}me Cornil",
year = "2009",
month = "10",
day = "23",
doi = "10.1002/adfm.200901077",
language = "English",
volume = "19",
pages = "3254--3261",
journal = "J. Comp. Chem.",
issn = "1616-301X",
publisher = "Wiley-VCH Verlag",
number = "20",

}

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.

In: Advanced functional materials, Vol. 19, No. 20, 23.10.2009, p. 3254-3261.

Research output: Contribution to journalArticle

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.

UR - http://www.scopus.com/inward/record.url?scp=70350443254&partnerID=8YFLogxK

U2 - 10.1002/adfm.200901077

DO - 10.1002/adfm.200901077

M3 - Article

VL - 19

SP - 3254

EP - 3261

JO - J. Comp. Chem.

JF - J. Comp. Chem.

SN - 1616-301X

IS - 20

ER -