Impact of perfluorination on the charge-transport parameters of oligoacene crystals.
The charge-transport parameters of the perfluoropentacene and perfluorotetracene crystals are studied with a joint experimental and theoretical approach that combines gas-phase ultraviolet photoelectron spectroscopy and density functional theory. To gain a better understanding of the role of perfluorination, the results for perfluoropentacene and perfluorotetracene are compared to those for their parent oligoacenes, that is, pentacene and tetracene. Perfluorination is calculated to increase the ionization potentials and electron affinities by approximately 1 eV, which is expected to reduce significantly the injection barrier for electrons in organic electronics devices. Perfluorination also leads to significant changes in the crystalline packing, which greatly affects the electronic properties of the crystals and their charge-transport characteristics. The calculations predict large conduction and valence bandwidths and low hole and electron effective masses in the perfluoroacene crystals, with the largest mobilities expected along the pi-stacks. Perfluorination impacts as well both local and nonlocal vibrational couplings, whose strengths increase by a factor of about 2 with respect to the parent compounds.
Delgado
M Carmen Ruiz
MC
School of Chemistry and Biochemistry and Center for Organic Photonics and Electronics, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA.
Pigg
Kathryn R
KR
da Silva Filho
Demétrio A
DA
Gruhn
Nadine E
NE
Sakamoto
Youichi
Y
Suzuki
Toshiyasu
T
Osuna
Reyes Malavé
RM
Casado
Juan
J
Hernández
Víctor
V
Navarrete
Juan Teodomiro López
JT
Martinelli
Nicolas G
NG
Cornil
Jérôme
J
Sánchez-Carrera
Roel S
RS
Coropceanu
Veaceslav
V
Brédas
Jean-Luc
JL