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Role of a trap in disordered OLED host-guest systems

Andrei Stankevych1,2,*, Naomi Kinaret3,*, Andriy Zhugayevych3, Rishabh Saxena3, Alexander Vakhnin2, Kun-Han Lin3,4, Denis Andrienko3, Heinz Bässler5, Anna Köhler1,5 et al.

Andrey Kadashchuk1,2,†

  • *Authors contributed equally to this work.
  • †Contact author: kadash@iop.kiev.ua, andriy.kadashchuk@uni-bayreuth.de
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Phys. Rev. Applied 25, 044005 – Published 2 April, 2026

DOI: https://doi.org/10.1103/pvvg-j94v

Abstract

Extrinsic traps created by dopants or impurities are ubiquitous in organic semiconductors and can critically influence charge transport. Here we report a comprehensive study, using low-temperature thermally stimulated luminescence measurements complemented by quantum mechanics and molecular dynamics (QM-MD) calculations, as well as kinetic Monte Carlo (KMC) simulations, to investigate trapping and energetic relaxation of charge carriers in amorphous host-guest systems containing the widely investigated thermally activated delayed fluorescence (TADF) emitter 10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethyl-9,10-dihydro-acridine (DMAC-TRZ) in two different hosts. DMAC-TRZ guest acts as a shallow trap in 3,3′-di(9H-carbazol-9-yl)-1,1′-biphenyl (mCBP) and a deep trap in 1,3-bis (triphenylsilyl) benzene (UGH3), each forming an additional offset Gaussian density of states (DOS) distribution, as supported by the QM-MD calculations. These calculations accurately reproduce the trap depths εt and widths of the DOS distributions σDOS in the considered compositions, showing that the nominal trap depth is independent of the host-guest ratio. By experiment and KMC simulations we found that the trapping behavior differs significantly for shallow (εt ≤ 3σDOS) and deep (εt > 3σDOS) cases. Shallow traps do not behave as distinct traps but rather broaden the host DOS and increase the density of low-energy states, causing the average activation energy to depend on guest concentration ct, in line with the “effective disorder” concept. By contrast, when a trap is deep, the energy needed to release the trapped charges to the host is independent of the guest concentration. Furthermore, for deep traps, we observe that charge detrapping occurs simultaneously via both guest-to-host and guest-to-guest charge-transfer pathways, with the latter regime becoming dominant for concentrations exceeding ct = 5%. Remarkably, this guest-guest transfer already sets in at only 1% trap concentration. We attribute this to local guest clustering and superexchange-mediated intercluster transfer.

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Phys. Rev. Applied 25, 044005– Published 2 April, 2026
  • Received 20 October 2025
  • Accepted 25 February 2026
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