Flip-flop dynamics in smectic liquid-crystal organic semiconductors revealed by molecular dynamics simulations

Tomoka Suzuki; Antonio De Nicola; Satoru Inoue; Tomoharu Okada; Tatsuo Hasegawa; Giuseppe Milano; Hiroyuki Matsui

doi:10.1039/d3cc05222b

Flip-flop dynamics in smectic liquid-crystal organic semiconductors revealed by molecular dynamics simulations

Chem Commun (Camb). 2024 Feb 20;60(16):2192-2195. doi: 10.1039/d3cc05222b.

Authors

Tomoka Suzuki¹, Antonio De Nicola², Satoru Inoue³, Tomoharu Okada¹, Tatsuo Hasegawa³, Giuseppe Milano⁴, Hiroyuki Matsui¹

Affiliations

¹ Research Center for Organic Electronics, Yamagata University, Yonezawa, Japan. h-matsui@yz.yamagata-u.ac.jp.
² Scuola Superiore Meridionale, Naples, Italy.
³ Department of Applied Physics, The University of Tokyo, Tokyo, Japan.
⁴ Department of Chemical, Materials and Industrial Production Engineering, University of Naples Federico II, Naples, Italy. giuseppe.milano@unina.it.

PMID: 38299633
DOI: 10.1039/d3cc05222b

Abstract

Asymmetric liquid-crystal (LC) organic semiconductors, such as 2-decyl-7-(p-tolyl)-[1]benzothieno[3,2-b][1]benzothiophene (pTol-BTBT-C₁₀), exhibit high mobilities exceeding 10 cm² V^-1 s^-1. The LC phases play important roles in thermal stability and self-assembly ordering during film deposition and annealing. In this study, we show molecular dynamics simulations of pTol-BTBT-C₁₀ and reveal a unique mechanism of the molecular flip-flop motion at the smectic E/smectic B phase transition.