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Paper   IPM / Nano-Sciences / 15611
School of Nano Science
  Title:   Bonding properties of amorphous silicon and quantum confinement in the mixed phases of silicon nano slabs
1.  Zahra Nourbakhsh
2.  Hadi Akbarzadeh
  Status:   Published
  Journal: Solar Energy J.
  Vol.:  184
  Year:  2019
  Pages:   372
  Supported by:  IPM
On the basis of density functional calculations and using Baders 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.

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