3 papers
physics.comp-ph2025
Automatic Identification of Traps in Molecular Charge Transport Networks of Organic Semiconductors
Zhongquan Chen, Pim van der Hoorn, Björn Baumeier
This paper introduces a method to identify traps in molecular charge transport networks as obtained by multiscale modeling of organic semiconductors. Depending on the materials, tr…
cond-mat.stat-mech2025
A Graph Random Walk Method for Calculating Time-of-Flight Charge Mobility in Organic Semiconductors from Multiscale Simulations
Zhongquan Chen, Pim van der Hoorn, Björn Baumeier
We present a graph random walk (GRW) method for the study of charge transport properties of complex molecular materials in the time-of-flight regime. The molecules forming the mate…
cond-mat.mtrl-sci2025
Uncertainty Quantification in Multiscale Models of Charge Transport in Organic Semiconductors: Influence of the Exhange-Correlation Functional
Zhongquan Chen, Pim van der Hoorn, Bjoern Baumeier
This study investigates the impact of exchange-correlation functional choices on the predictive accuracy of multiscale models for charge transport in organic semiconductors (OSCs).…