Ab initio Self-consistent GW Calculations in Non-Equilibrium Devices: Auger Recombination and Electron-Electron Scattering

TL;DR

This paper develops a first-principles quantum transport framework using the GW approximation to simulate carrier interactions in carbon nanotubes, enabling prediction of Auger recombination and related processes.

Contribution

It introduces a self-consistent GW-based simulation method for non-equilibrium transport in nanostructures, capturing electron-electron interactions accurately.

Findings

Predicted Auger recombination rates in carbon nanotubes.

Quantified hot carrier relaxation and impact ionization.

Inferred electron-hole pair lifetimes from scattering rates.

Abstract

We present first-principles quantum transport simulations of single-walled carbon nanotubes based on the NEGF method and including carrier-carrier interactions within the self-consistent GW approximation. Motivated by the characteristic enhancement of interaction between charge carriers in one-dimensional systems, we show that the developed framework can predict Auger recombination, hot carrier relaxation, and impact ionization in this type of nanostructures. Using the computed scattering rates, we infer the inverse electron-hole pair lifetimes for different Auger processes in several device configurations.