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
AN - SCOPUS:70350443254
SN - 1616-301X
VL - 19
SP - 3254
EP - 3261
JO - Advanced functional materials
JF - Advanced functional materials
IS - 20
ER -