Thermal analyses provide macroscopic measures as to how molecular-scale features impact the solid-state packing of organic semiconductors. Here, we make use of molecular dynamics simulations to explore the phase transitions of a series of anthradithiophene-based molecular materials. Various models are explored to overcome superheating effects that are typically associated with the simulated annealing of crystalline materials using periodic boundary conditions. Slab models, in particular, are shown to provide good agreement with melt temperatures determined experimentally, especially for unsubstituted anthradithiophenes. Importantly, the simulations provide atomic-scale details regarding solid-solid and solid-liquid phase transitions that deliver key insights into how variations in the anthradithiophene chemistry impact the nature of the molecular packing and, in turn, can be used to enhance the rational engineering of crystal packing in these organic semiconductors.
|Number of pages||11|
|Journal||Journal of Materials Chemistry C|
|State||Published - 2018|
Bibliographical noteFunding Information:
This work was supported in part by the National Science Foundation (Award No. CMMI 1563412) and the Office of Naval Research (Award No. N00014-16-1-2985). Supercomputing resources on the Lipscomb High Performance Computing Cluster were provided by the University of Kentucky Information Technology Department and Center for Computational Sciences (CCS), and on the Holly computing cluster by the University of Kentucky College of Arts & Sciences.
© The Royal Society of Chemistry.
ASJC Scopus subject areas
- Chemistry (all)
- Materials Chemistry