Quantum-Classical Computational Molecular Design of Deuterated High-Efficiency OLED Emitters

Understand

This study describes a hybrid quantum-classical computational approach for designing synthesizable deuterated $Alq_3$ emitters possessing desirable emission quantum efficiencies (QEs).

• This design process has been performed on the tris(8-hydroxyquinolinato) ligands typically bound to aluminum in $Alq_3$.
• It involves a multi-pronged approach which first utilizes classical quantum chemistry to predict the emission QEs of the $Alq_3$ ligands.
• These initial results were then used as a machine learning dataset for a factorization machine-based model which was applied to construct an Ising Hamiltonian to predict emission quantum efficiencies on a classical computer.