Computing Charging and Polarization Energies of Small Organic Molecules Embedded into Amorphous Materials with Quantum Accuracy.

The ionization potential, electron affinity, and cation/anion polarization energies (IP, EA, P(+), P(-)) of organic molecules determine injection barriers, charge carriers balance, doping efficiency, and light outcoupling in organic electronics devices, such as organic light-emitting diodes (OLEDs). Computing IP and EA of isolated molecules is a common task for quantum chemistry methods. However, once molecules are embedded in an amorphous organic matrix, IP and EA values change, and accurate predictions become challenging. Here, we present a revised quantum embedding method [Friederich et al. J. Chem. Theory Comput. 2014, 10 (9), 3720-3725] that accurately predicts the dielectric permittivity and ionization potentials in three test materials, NPB, TCTA, and C60, and allows straightforward interpretation of their nature. The method paves the way toward reliable virtual screening of amorphous organic semiconductors with targeted IP/EA, polarization energies, and relative dielectric permittivity.