Dr. Rodrigo Cortés Mejia

  • 04/2019-03/2020: Member of the PhD committee

Absorption spectra for three molecules. Rodrigo Cortés Mejia
Calculated absorption spectra of CBP, 3-CCBP and 3-BCBP obtained using the GW-BSE approach. The latter species show a red shift which is characteristic of devices affected by degradation due to molecular aggregation.

Studying properties of hole-transport host materials through ab-initio methods

4,4’-bis(carbazol-9-yl)biphenyl (CBP), a common type of hole transport and host material in PhOLEDs, is used as a model system to study the connection of charged and excited-state species with intrinsic device degradation. Accurate description of electronic-structure properties shall be achieved by combining density-functional theory (DFT), the Bethe-Salpeter Equation (GW-BSE) and efficient wavefunction methods, while environmental effects (electronic couplings and structural confinement) are introduced through the frozen density embedding (FDE) approach. These ab-initio quantum-chemical calculations provide high accuracy data to facilitate parametrization and benchmarking of more approximate methods suited for large scale systems.

Publications

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