title: Amorphous Solid Simulation and Trial Fabrication of the Organic Field-Effect Transistor of Tetrathienonaphthalenes Prepared by Using Microflow Photochemical Reactions: A Theoretical Calculation-Inspired Investigation.
abstract: The p-type organic semiconductor (OSC) material tetrathieno[2,3-a:3',2'-c:2″,3″-f:3‴,2‴-h]naphthalene (2TTN) and its alkyl-substituted derivatives C(n)-2TTNs (n = 6, 8, and 10) have been developed based on the results of theoretical calculation-inspired investigation. A hole mobility for amorphous C(n)-2TTNs (10(-2)-10(-3) cm(2) V(-1) s(-1)) was accurately predicted by using a novel statistical method in which the geometric mean of the mobilities for many individual small molecular flocks in an amorphous solid was obtained by using molecular mechanical molecular dynamics simulations and quantum chemical calculations. The simulation also suggests that upon increasing the length of alkyl chains in C(n)-2TTNs the mobilities become smaller as a consequence of a decrease in transfer integral values. C(n)-2TTNs are synthesized in a microflow reactor through photoreactions of the corresponding precursors. C(n)-2TTNs are then utilized in the fabrication of organic field-effect transistors (OFETs). Although spin-coated thin films of C(n)-2TTNs are crystalline, the hole mobilities (10(-2)-10(-3) cm(2) V(-1) s(-1)) of trial OFETs decrease upon elongation of the alkyl chains. This finding parallels the results of theoretical simulation. The simulation method for amorphous solids developed in this effort should become a useful tool in studies aimed at designing new OSC materials.
authors.forename: Atsushi
authors.initials: A
authors.lastname: Yamamoto
authors.forename: Yasunori
authors.initials: Y
authors.lastname: Matsui
authors.forename: Toshio
authors.initials: T
authors.lastname: Asada
authors.forename: Motoki
authors.initials: M
authors.lastname: Kumeda
authors.forename: Kenichiro
authors.initials: K
authors.lastname: Takagi
authors.forename: Yu
authors.initials: Y
authors.lastname: Suenaga
authors.forename: Kunihiko
authors.initials: K
authors.lastname: Nagae
authors.forename: Eisuke
authors.initials: E
authors.lastname: Ohta
authors.affiliation: Rigaku Corporation, 3-9-12 Matsubara-cho, Akishima, Tokyo 196-8666, Japan.
authors.forename: Hiroyasu
authors.initials: H
authors.lastname: Sato
authors.forename: Shiro
authors.initials: S
authors.lastname: Koseki
authors.forename: Hiroyoshi
authors.initials: H
authors.lastname: Naito
authors.forename: Hiroshi
authors.initials: H
authors.lastname: Ikeda