Investigating The Mechanisms of Nucleation and Growth of [1]Benzothieno[3,2-b] Benzothiophene (BTBT) and its Derivatives Using Molecular Dynamics Simulations

[1]benzothieno[3,2-<i>b</i>] benzothiophene (BTBT) and its derivatives are of interest as the building blocks of organic semiconductors (OSC) for thin-film transistors. OSC charge-carrier mobility is influenced by the crystallinity and the molecular arrangements of molecules in their crystal lattice. To understand relationships between molecular structure and solvents used to process OSC, we investigate the nucleation and growth mechanisms of BTBT and its derivatives using constant chemical potential molecular dynamics (C<i>μ</i>MD) simulations. We explore how concentration, solvent choice, and temperature affect the nucleation and growth of crystals along different crystallographic (template) planes, then quantify and analyze atomistic-scale thermodynamic and kinetic properties of crystallization. Our goal is to provide atomic-scale insights that can be used as guides for OSC design and processing.