Evidence for charge-trapping inducing polymorphic structural-phase transition in pentacene.
Trapped-charge-induced transformation of pentacene polymorphs is observed by using in situ Raman spectroscopy and molecular dynamics simulations reveal that the charge should be localized in pentacene molecules at the interface with static intermolecular disorder along the long axis. Quantum chemical calculations of the intermolecular transfer integrals suggest the disorder to be large enough to induce Anderson-type localization.
Central Research Laboratory, Hitachi, Ltd., 7-1-1 Omika, Ibaraki, 319-1292, Japan.
Masahiko
M
Ando
Tom B
TB
Kehoe
Makoto
M
Yoneya
Hiroyuki
H
Ishii
Masahiro
M
Kawasaki
Claudia M
CM
Duffy
Takashi
T
Minakata
Richard T
RT
Phillips
Henning
H
Sirringhaus
charge localization; density functional theory; in-situ Raman spectroscopy; molecular dynamics; pentacene; polymorph