The Effect of Strained Bonds on the Electronic Structure of Amorphous Silicon

TL;DR

This paper investigates how strained bonds influence the electronic properties of amorphous silicon, revealing correlations between bond angles, midgap states, and excess energy, which are crucial for device applications.

Contribution

It introduces a method to analyze the impact of bond strain on electronic structure and excess energy in amorphous silicon, linking structural parameters to electronic properties.

Findings

Midgap state density correlates with bond angle standard deviation.

Bond angle strain significantly affects excess energy in a-Si.

Structural parameters can predict electronic defect states.

Abstract

Several amorphous silicon structures were generated using a classical molecular dynamics (MD) protocol of melting and quenching with different quenching rates. An analysis of the calculated electronic properties of these structures revealed that the midgap state density of a-Si which is of interest for solar cell and thin film transistor applications can be correlated to bond angle standard deviation. We also found that this parameter can strongly determine the excess energy of a-Si, which is an important criteria in theoretically generating realistic atomic structures of a-Si.