Organic Light Emitting Diodes

Organic light emitting diodes (OLEDs) are a growing field, offering significant improvements over LCD technology including increased energy efficiency, blacker blacks, thinner and more flexible displays, and more vibrant colors. However, this field is still young: first generation OLEDs suffered from poor efficiency, second generation OLEDs required the use of heavy metals, third generation OLEDs have struggled to produce a good blue, and fourth generation OLEDs are still under active development.

Inventing Next-Generation OLEDs

Development of novel OLEDs requires the screening of numerous candidates for color, efficiency, stability, packaging, and synthesizability. The current paradigm of large scale synthesis of numerous potential candidates leads to a lot of waste and wasted effort. The rise of 4th gen OLEDs requires additional optimization of the transfer of excitons between sensitizers and emitters. It is no longer possible to simply optimize individual dopants, but the combination must be carefully tailored, leading to a combinatorial explosion in potential candidates that must be screened.

Use tools from Rowan to design novel OLEDs:

• Understand how to modifications to your existing dopants can tune their emission wavelength.
• Explore the mechanism of the emissions.
  • Examine molecular orbitals for charge transfer states.
  • Observe whether adding electron-withdrawing groups affects electron or hole hopping.
• Gain insight into how the dopants interact.
  • Observe the stacking of dopants.
  • Test the effect of bulky groups on reducing exciton quenching.

Designing OLEDs with Rowan

Organic light emitting diodes are fundamentally quantum materials and require high-quality computational methods to provide insight. Rowan's Fukui index workflow provides a quick indicator of where your OLED is vulnerable to attack by nucleophiles, electrophiles, or radicals in the environment. Bond-dissociation energies can be used to determine the most fragile bond, and whether deuteration would be beneficial to increase lifetime, something especially important for blue OLEDs. Degradation can also be modeled explicity with high-accuracy TS tools.

Determine how dopants interact in the emissive layer and gain insight into how this will affect exciton transfer and quenching with our optimization and conformational search workflow utilizing our suite of QM, semi-empirical, ML, and forcefield models.

Model the emission spectra explicitly with UV-Vis modeling tools, or observe the orbital overlap to understand electron, hole, and exciton transfer.