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MS Mobility

Atomistic simulation and analysis of charge mobility in solid-state films of organic semiconductors

Materials Science: Mobility


MS Mobility utilizes Marcus rate theory and kinetic Monte Carlo (KMC) approach to analyze factors affecting charge mobility in amorphous and crystalline solids. The module automatically analyzes provided solid morphology and calculates all necessary quantum mechanical parameters. The calculated parameters are passed into the KMC calculations or stored for further calculations and analysis.

Key Capabilities

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Predict charge carrier mobility for molecular semiconductors
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Calculate electron and hole hopping rates based on Marcus theory
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Analyze how critical theory parameters such as site and reorganization energies and coupling integrals are affected by molecular film morphology
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Analyze mobility as function of field direction, temperature, and charge carrier concentration
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Allow visualization of most probable charge trajectories and trap sites and their relation to a local morphology

Broad applications across materials science research areas

Get more from your ideas by harnessing the power of large-scale chemical exploration and accurate in silico molecular prediction.

Organic Electronics
Catalysis & Reactivity
Energy Capture & Storage
Thin Film Processing
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Training & Resources

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