# Bonding properties of amorphous silicon and quantum confinement in the mixed phases of silicon nano slabs

## TL;DR

This paper uses density functional calculations to analyze bonding in amorphous silicon and investigates quantum confinement effects in silicon nano slabs embedded in hydrogenated amorphous silicon, revealing size-dependent electronic properties.

## Contribution

It provides a detailed microscopic analysis of bonding in amorphous silicon and explores quantum confinement in silicon nano slabs, including effects of slab orientation and defect passivation methods.

## Key findings

- Strongest quantum confinement occurs in [100] oriented Si slabs.
- Band gap varies with the width of silicon nano slabs.
- Hole confinement is stronger than electron confinement.

## Abstract

On the basis of density functional calculations and using Bader's atom in molecule theory, this article presents quantitative microscopic analyses on the bonding properties of amorphous silicon (a-Si) which could reflect in the observable mechanical and electronic behaviors of this material. In addition, the occurrence and strength of quantum confinement of charge carriers in a composition of silicon crystal nano slabs (SiNSs) embedded in hydrogenated a-Si (a-Si:H) semiconductor are studied. It is shown that the strongest confinement effect happens for Si slabs limited in [100] direction. The band gap tunability with the width of SiNSs is exhibited and a scaling law is investigated for the size dependent behavior of energy states. It is demonstrated and argued why in these systems the confinement of holes is stronger than electron confinement. The computational methodology used to passivate a-Si defects by hydrogen is also detailed.