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

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