Atomistic simulations of mechanical and thermophysical properties of OLED materials

As OLED applications increase, so do the demands on properties of the component materials, active layers and devices. The development of flexible OLEDs, a popular future OLED application, require better understanding and control of the mechanical properties of OLED materials and interaction with polymer substrates. Fabrication costs, use of extended classes of materials and the need for large surface area applications drives interest in solution-phase processing techniques; requiring OLEDs with different solubilities and glass transition temperatures than traditional vacuum deposited layers and device stacks. In this era of designing for multiple property requirements, computational techniques can provide important capability to screen new materials and understand the relationship between chemical structure and dependent properties. In this work we show automated molecular dynamics (MD) simulation workflows that efficiently and accurately calculate mechanical and physical properties of OLED materials.