Flip-flop dynamics in smectic liquid-crystal organic semiconductors revealed by molecular dynamics simulations.
Tomoka SuzukiAntonio De NicolaSatoru InoueTomoharu OkadaTatsuo HasegawaGiuseppe MilanoHiroyuki MatsuiPublished in: Chemical communications (Cambridge, England) (2024)
Asymmetric liquid-crystal (LC) organic semiconductors, such as 2-decyl-7-( p -tolyl)-[1]benzothieno[3,2- b ][1]benzothiophene ( p Tol-BTBT-C 10 ), exhibit high mobilities exceeding 10 cm 2 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 p Tol-BTBT-C 10 and reveal a unique mechanism of the molecular flip-flop motion at the smectic E/smectic B phase transition.