分子动力学模拟揭示近晶型液晶有机半导体中的双稳态动力学
Flip-flop dynamics in smectic liquid-crystal organic semiconductors revealed by molecular dynamics simulations.
作者信息
Suzuki Tomoka, De Nicola Antonio, Inoue Satoru, Okada Tomoharu, Hasegawa Tatsuo, Milano Giuseppe, Matsui Hiroyuki
机构信息
Research Center for Organic Electronics, Yamagata University, Yonezawa, Japan.
Scuola Superiore Meridionale, Naples, Italy.
出版信息
Chem Commun (Camb). 2024 Feb 20;60(16):2192-2195. doi: 10.1039/d3cc05222b.
Asymmetric liquid-crystal (LC) organic semiconductors, such as 2-decyl-7-(-tolyl)-[1]benzothieno[3,2-][1]benzothiophene (Tol-BTBT-C), exhibit high mobilities exceeding 10 cm V s. 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 Tol-BTBT-C and reveal a unique mechanism of the molecular flip-flop motion at the smectic E/smectic B phase transition.
不对称液晶（LC）有机半导体，如2-癸基-7-（对甲苯基）-[1]苯并噻吩并[3,2-b][1]苯并噻吩（Tol-BTBT-C），具有超过10 cm² V⁻¹ s⁻¹的高迁移率。液晶相在薄膜沉积和退火过程中的热稳定性和自组装有序性方面发挥着重要作用。在本研究中，我们展示了Tol-BTBT-C的分子动力学模拟，并揭示了近晶E/近晶B相转变时分子翻转运动的独特机制。
Zotero 插件