Simulation of Charge Transport in Organic Semiconductors: A Time-Dependent Multiscale Method Based on Non-Equilibrium Green's Functions

Abstract

In weakly interacting organic semiconductors, static and dynamic disorder often have an important impact on transport properties. Describing charge transport in these systems requires an approach that correctly takes structural and electronic fluctuations into account. Here, we present a multiscale method based on a combination of molecular dynamics simulations, electronic structure calculations, and a transport theory that uses time-dependent non-equilibrium Green's functions. We apply the methodology to investigate the charge transport in C${}_{60}$-containing self-assembled monolayers (SAMs), which are used in organic field-effect transistors.

arXiv comment5 pages, 4 figures

References in corpus (6)

• Tunable Frohlich Polarons in Organic Single-Crystal Transistors
• The transient localization scenario for charge transport in crystalline organic materials
• Propagation Scheme for Non-Equilibrium Dynamics of Electron Transport in Nanoscale Devices
• Numerically exact, time-dependent study of correlated electron transport in model molecular junctions
• Theoretical study of the charge transport through C60-based single-molecule junctions
• Modeling Charge Transport in C60-based Self-assembled Monolayers for Applications in Field-Effect Transistors

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• Current-induced dissociation in molecular junctions beyond the paradigm of vibrational heating: The role of anti-bonding electronic states
• Hierarchical quantum master equation approach to charge transport in molecular junctions with time-dependent molecule-lead coupling strengths
• Dynamics of spin relaxation in nonequilibrium magnetic nanojunctions
• Nonequilibrium dynamics in a spin valve with noncollinear magnetization