# Electron-phonon scattering from Green's function transport combined with Molecular Dynamics: Applications to mobility predictions

## TL;DR

This paper introduces a novel method combining Green's function transport calculations with molecular dynamics to predict temperature-dependent electron-phonon scattering and mobility, validated against experimental data for silicon and gold.

## Contribution

The method integrates Green's function and molecular dynamics to accurately predict phonon-limited mobility, offering a simple yet effective approach validated against established models and experiments.

## Key findings

- Successfully predicts mobilities for silicon and gold
- Agrees with experimental measurements
- Highlights advantages and limitations of the combined approach

## Abstract

We present a conceptually simple method for treating electron-phonon scattering and phonon limited mobilities. By combining Green's function based transport calculations and molecular dynamics (MD), we obtain a temperature dependent transmission from which we evaluate the mobility. We validate our approach by comparing to mobilities and conductivies obtained by the Boltzmann transport equation (BTE) for different bulk and one-dimensional systems. For bulk silicon and gold we successfully compare against experimental values. We discuss limitations and advantages of each of the computational approaches.