ArticleJournal of chemical theory and computation2026
Efficient and Accurate Modeling of Anisotropic Electrostatic Landscapes in Amorphous Organic Semiconductor Films.
Article in Journal of chemical theory and computation, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
Precise modeling of the energetic landscape is a prerequisite for predicting the charge transport properties of organic light-emitting diodes (OLEDs). However, a significant gap remains between highly accurate but computationally prohibitive self-consistent field (SCF) calculations and efficient but often oversimplified models. In this work, we propose an accurate and effective electrostatic framework with high computational efficiency that encompasses these complex polarization effects through an anisotropically screened dielectric function augmented by a position-dependent background potential. Optimized for the archetypal host material 4,4'-Bis(N-carbazolyl)-1,1'-biphenyl (CBP), our model accurately reproduces the microscopic details, including the polarization-induced stabilization and the surface-reduced energetic disorder, while maintaining high transferability across independent morphological realizations and film thicknesses down to
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