Extended Si defects

TL;DR

This study uses large-scale tight-binding calculations to analyze the structure, energetics, and interstitial interactions of extended {311} silicon defects, providing insights into defect behavior in silicon.

Contribution

It introduces a generalized orbital-based linear-scaling method for large supercell calculations of silicon defects, focusing on {311} defect properties and interstitial mechanisms.

Findings

Structural properties of {311} defects depend on their dimensions and interstitial concentrations

Mechanisms of interstitial capture and release by {311} defects are identified

Large-scale calculations reveal detailed energetics of extended silicon defects

Abstract

We perform total energy calculations based on the tight-binding Hamiltonian scheme (i) to study the structural properties and energetics of the extended {311} defects depending upon their dimensions and interstitial concentrations and (ii) to find possible mechanisms of interstitial capture by and release from the {311} defects. The generalized orbital-based linear-scaling method implemented on Cray-T3D is used for supercell calculations of large scale systems containing more than 1000 Si atoms.