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research article

Large-Scale Simulations of a-Si:H: The Origin of Midgap States Revisited

Khomyakov, P. A.
•
Andreoni, Wanda  
•
Afify, N. D.
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2011
Physical Review Letters

Large-scale classical and quantum simulations are used to generate a-Si: H structures. The bond-resolved density of the occupied electron states discloses the nature of microscopic defects responsible for levels in the gap. Highly strained bonds give rise to band tails and midgap states. The latter originate mainly from stretched bonds, in addition to dangling bonds, and can act as hole traps. This study provides strong evidence for photoinduced degradation (Staebler-Wronski effect) driven by strain, thus supporting recent work on a-Si, and sheds light on the role of hydrogen.

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Type
research article
DOI
10.1103/PhysRevLett.107.255502
Web of Science ID

WOS:000298606800014

Author(s)
Khomyakov, P. A.
Andreoni, Wanda  
Afify, N. D.
Curioni, Alessandro
Date Issued

2011

Published in
Physical Review Letters
Volume

107

Issue

25

Article Number

255502

Subjects

Hydrogenated Amorphous-Silicon

•

Generalized Gradient Approximation

•

Defects

•

Generation

•

Films

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
ITP  
Available on Infoscience
June 25, 2012
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/82190
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