Developing Novel Lattice Mapping for Accurate and Efficient Charge Transport Modeling from Atomistic Morphology.

ABSTRACT: This study focuses on numerical methods to compute charge carrier mobility in disordered materials, such as organic light-emitting diodes (OLEDs), based solely on molecular structures. The approach involves developing an ab initio method for calculating charge carrier mobility in organic materials using kinetic Monte Carlo (KMC) simulations. These simulations utilize Marcus rates derived from precise calculations of transfer integrals and site energies specific to the material's morphology. Going beyond the current approach to tackle a multicharge model system presents computational challenges, particularly in calculating site energies. To address this issue, a novel lattice mapping method was developed to efficiently determine transfer integrals and site energies from realistic morphologi

SUBMITTER: Choi H 

PROVIDER: S-EPMC11866738 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature