TY - JOUR
T1 - Molecular dynamics simulations of graphoepitaxy of organic semiconductors, sexithiophene, and pentacene
T2 - Molecular-scale mechanisms of organic graphoepitaxy
AU - Ikeda, Susumu
N1 - Funding Information:
This work of MD simulations was started aiming to reconsider the mechanism of organic graphoepitaxy observed experimentally several years ago and has been carried out by comparing the simulated results with previous experimental data. I would like to thank my collaborators who contributed to the previous experimental works, particularly, Professor Yasuo Wada and Professor Koichiro Saiki. This research was supported by JSPS KAKENHI Grant Number JP15K04674, Japan. This work was also supported by the World Premier International Research Center Initiative (WPI), MEXT, Japan.
Publisher Copyright:
© 2018 The Japan Society of Applied Physics.
PY - 2018/3
Y1 - 2018/3
N2 - Molecular dynamics (MD) simulations of the organic semiconductors α-sexithiophene (6T) and pentacene were carried out to clarify the mechanism of organic graphoepitaxy at the molecular level. First, the models of the grooved substrates were made and the surfaces of the inside of the grooves were modified with -OH or -OSi(CH3)3, making the surfaces hydrophilic or hydrophobic. By the MD simulations of 6T, it was found that three stable azimuthal directions exist (0, ∼45, and 90°; the angle that the c-axis makes with the groove), being consistent with experimental results. MD simulations of deposition processes of 6T and pentacene were also carried out, and pentacene molecules showed the spontaneous formation of herringbone packing during deposition. Some pentacene molecules stood on the surface and formed a cluster whose a-axis was parallel to the groove. It is expected that a deep understanding of the molecular-scale mechanisms will lead graphoepitaxy to practical applications, improving the performance of organic devices.
AB - Molecular dynamics (MD) simulations of the organic semiconductors α-sexithiophene (6T) and pentacene were carried out to clarify the mechanism of organic graphoepitaxy at the molecular level. First, the models of the grooved substrates were made and the surfaces of the inside of the grooves were modified with -OH or -OSi(CH3)3, making the surfaces hydrophilic or hydrophobic. By the MD simulations of 6T, it was found that three stable azimuthal directions exist (0, ∼45, and 90°; the angle that the c-axis makes with the groove), being consistent with experimental results. MD simulations of deposition processes of 6T and pentacene were also carried out, and pentacene molecules showed the spontaneous formation of herringbone packing during deposition. Some pentacene molecules stood on the surface and formed a cluster whose a-axis was parallel to the groove. It is expected that a deep understanding of the molecular-scale mechanisms will lead graphoepitaxy to practical applications, improving the performance of organic devices.
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U2 - 10.7567/JJAP.57.03EG04
DO - 10.7567/JJAP.57.03EG04
M3 - Article
AN - SCOPUS:85042674265
VL - 57
JO - Japanese Journal of Applied Physics, Part 1: Regular Papers & Short Notes
JF - Japanese Journal of Applied Physics, Part 1: Regular Papers & Short Notes
SN - 0021-4922
IS - 3
M1 - 03EG04
ER -