Jury

  • Prof. Catherine MICHAUX (UNamur), Présidente
  • Prof. Yoann OLIVIER (UNamur), secrétaire
  • Prof. Piotr DE SILVA (Technical University of Denmark)
  • Prof. Daniel ESCUDERO MASA (KULeuven)
  • Prof. Benoît CHAMPAGNE (UNamur)
  • Prof. Luc HENRARD (UNamur)

Abstract

Organic Light Emitting Diodes (OLEDs) are now a well-established technology in modern electronic devices, from flexible TV screens to lighting applications. Each time we use our smartphone, billions of tiny molecules are electrically stimulated to emit the colorful light reaching our eyes. The ability of these molecules to convert electricity into light is the core principle of an OLED, and understanding the mechanisms behind this process can help improve their performance.

Recently, two new families of triangular-shaped organic molecular systems, known as Multi-Resonant (MR) and Inverted Singlet-Triplet (INVEST) compounds, have shown promising features for OLED applications.

In my PhD research, I used computational chemistry to explore the quantum mechanical effects that define the peculiar features of these systems.

The first part of my thesis focused on identifying the correct computational protocol to properly describe the energy and nature of the singlet and triplet excited states of the INVEST compounds, highlighting the importance of methods including double excitations.  With this information in our hands, we combined quantum chemistry and group theory to design new light-emitting INVEST compounds. Finally, we applied both static and dynamic approaches to describe the spin conversion processes in MR and INVEST systems, providing a comprehensive picture of their electronic and photophysical properties for next generation OLED applications.