# Efficient Ab Initio Calculations of Electron-Defect Scattering and Defect-Limited Carrier Mobility

## TL;DR

This paper introduces an efficient first-principles method to calculate electron-defect interactions, relaxation times, and defect-limited mobility at low temperatures, revealing energy and defect type dependencies overlooked by traditional models.

## Contribution

The authors develop a computationally efficient ab initio approach for electron-defect scattering, enabling accurate low-temperature mobility predictions for materials with defects.

## Key findings

- Electron-defect relaxation times vary significantly with energy and defect type.
- Defect-limited mobility shows temperature dependence contrary to conventional assumptions.
- The new method surpasses traditional heuristic models in accuracy for defect-related charge transport.

## Abstract

Electron-defect ($e$-d) interactions govern charge carrier dynamics at low temperature, where they limit the carrier mobility and give rise to phenomena of broad relevance in condensed matter physics. Ab initio calculations of $e$-d interactions are still in their infancy, mainly because they require large supercells and computationally expensive workflows. Here we develop an efficient ab initio approach for computing elastic $e$-d interactions, their associated $e$-d relaxation times (RTs), and the low-temperature defect-limited carrier mobility. The method is applied to silicon with simple neutral defects, such as vacancies and interstitials. Contrary to conventional wisdom, the computed $e$-d RTs depend strongly on carrier energy and defect type, and the defect-limited mobility is temperature dependent. These results highlight the shortcomings of widely employed heuristic models of $e$-d interactions in materials. Our method opens new avenues for studying $e$-d scattering and low-temperature charge transport from first principles.