Atomic and electronic structures of a vacancy in amorphous silicon

TL;DR

This study uses density functional theory to analyze vacancies in amorphous silicon, revealing that their atomic and electronic structures differ significantly from those in crystalline silicon, with extensive relaxation effects.

Contribution

It provides a comprehensive comparison showing vacancies in amorphous silicon do not resemble crystalline vacancies, highlighting the complex and diverse local structures.

Findings

Vacancies in amorphous silicon show large variability in structure and electronic states.

Relaxation effectively heals vacancy-induced defects, making them distinct from crystalline vacancies.

Local atomic density decreases but the overall vacancy signature differs from crystalline counterparts.

Abstract

Locally, the atomic structure in well annealed amorphous silicon appears similar to that of crystalline silicon. We address here the question whether a point defect, specifically a vacancy, in amorphous silicon also resembles that in the crystal. From density functional theory calculations of a large number of nearly defect free configurations, relaxed after an atom has been removed, we conclude that there is little similarity. The analysis is based on formation energy, relaxation energy, bond lengths, bond angles, Vorono\"i volume, coordination, atomic charge and electronic gap states. All these quantities span a large and continuous range in amorphous silicon and while the removal of an atom leads to the formation of one to two bond defects and to a lowering of the local atomic density, the relaxation of the bonding network is highly effective, and the signature of the vacancy generally unlike that of a vacancy in the crystal.