TY - JOUR
T1 - Molecular dynamics study of N,N′-di-n-alkyl-3,4,9,10-perylenetetracarboxylic diimide (PTCDI)/rubrene interface
T2 - Why the charge transfer at the interface is optimized depending on the alkyl chain length of PTCDI
AU - Ishiyama, Tatsuya
AU - Morimoto, Masahiro
AU - Naka, Shigeki
N1 - Publisher Copyright:
© 2024 Author(s).
PY - 2024/10/28
Y1 - 2024/10/28
N2 - Molecular dynamics simulations were performed to investigate the interfacial structure of the N,N′-di-n-alkyl-3,4,9,10-perylenetetracarboxylic diimide (PTCDI)/rubrene interface, which represents the donor/acceptor interface in new types of organic light-emission diodes. In particular, the interfacial structure was examined for different alkyl chain lengths of PTCDI (Cn-PTCDI) at n = 4, 8, and 13, in order to elucidate the observed maximum charge transfer efficiency at the C8-PTCDI/rubrene interface in a recent experiment. The results revealed that the molecular conformation of the acceptor (Cn-PTCDI) molecules at the interface undergoes changes depending on the alkyl chain length when interacting with the rubrene molecule. It was found that the closest complex between Cn-PTCDI and rubrene is formed at n = 8, consistent with the experimental observation. In addition, the interfacial structures of Cn-PTCDI/air and rubrene/air were examined and compared to gain insights into the inherent stability associated with the intermolecular interactions at the interface.
AB - Molecular dynamics simulations were performed to investigate the interfacial structure of the N,N′-di-n-alkyl-3,4,9,10-perylenetetracarboxylic diimide (PTCDI)/rubrene interface, which represents the donor/acceptor interface in new types of organic light-emission diodes. In particular, the interfacial structure was examined for different alkyl chain lengths of PTCDI (Cn-PTCDI) at n = 4, 8, and 13, in order to elucidate the observed maximum charge transfer efficiency at the C8-PTCDI/rubrene interface in a recent experiment. The results revealed that the molecular conformation of the acceptor (Cn-PTCDI) molecules at the interface undergoes changes depending on the alkyl chain length when interacting with the rubrene molecule. It was found that the closest complex between Cn-PTCDI and rubrene is formed at n = 8, consistent with the experimental observation. In addition, the interfacial structures of Cn-PTCDI/air and rubrene/air were examined and compared to gain insights into the inherent stability associated with the intermolecular interactions at the interface.
UR - http://www.scopus.com/inward/record.url?scp=85207707419&partnerID=8YFLogxK
U2 - 10.1063/5.0232607
DO - 10.1063/5.0232607
M3 - 学術論文
C2 - 39440763
AN - SCOPUS:85207707419
SN - 0021-9606
VL - 161
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
IS - 16
M1 - 164706
ER -