Atomistic simulations of mechanical and thermophysical properties of OLED materials

Jeffrey M. Sanders; H. Shaun Kwak; Thomas J. Mustard; Andrea R. Browning; Mathew D. Halls

doi:10.1117/12.2504721

14 September 2018 Atomistic simulations of mechanical and thermophysical properties of OLED materials

Jeffrey M. Sanders, H. Shaun Kwak, Thomas J. Mustard, Andrea R. Browning, Mathew D. Halls

Proceedings Volume 10736, Organic Light Emitting Materials and Devices XXII; 107362G (2018) https://doi.org/10.1117/12.2504721
Event: SPIE Organic Photonics + Electronics, 2018, San Diego, California, United States

Abstract

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.

Citation Download Citation

Jeffrey M. Sanders, H. Shaun Kwak, Thomas J. Mustard, Andrea R. Browning, and Mathew D. Halls "Atomistic simulations of mechanical and thermophysical properties of OLED materials", Proc. SPIE 10736, Organic Light Emitting Materials and Devices XXII, 107362G (14 September 2018); https://doi.org/10.1117/12.2504721

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