Effect of Strain on Interactions of {\Sigma}3{111} Silicon Grain Boundary with Oxygen Impurities from First Principles

TL;DR

This study uses first-principles calculations to explore how strain influences the interaction between silicon grain boundaries and oxygen impurities, revealing that electronic properties remain stable unless high local distortions occur.

Contribution

It provides new insights into the effects of strain and oxygen impurities on silicon grain boundary properties using a first-principles approach.

Findings

Strain distribution and impurity count alter material energetics.

Electronic properties are largely unaffected by strain and impurities.

High local distortion can induce additional structural defects.

Abstract

The interaction of grain boundaries (GBs) with inherent defects and/or impurity elements in multi-crystalline silicon play a decisive role in their electrical behavior. Strain, depending on the types of GBs and defects, plays an important role in these systems. Herein, the correlation between the structural and electronic properties of {\Sigma} 3{111} Si-GB in the presence of interstitial oxygen impurities is studied from the first-principles framework, considering the global and local model of strain. It is observed that the distribution of strain along with the number of impurity atoms modifies the energetics of the material. However, the electronic properties of the considered Si-GBs are not particularly affected by the strain and by the oxygen impurities, unless a very high local distortion induces additional structural defects.