First-principles simulations of a-Si:H surfaces

Karland A. Kilian; James Adams

doi:10.1088/0965-0393/5/6/002

First-principles simulations of a-Si:H surfaces

Karland A. Kilian, James Adams

Chemical Engineering

Research output: Contribution to journal › Article › peer-review

3 Scopus citations

Abstract

We have constructed atomistic models of a-Si:H surfaces which differ in their bulk H concentration. The models are constructed by cleaving bulk a-Si:H structures and passivating the new surfaces with H. We analyse the geometric and electronic structure of each surface and compare them. These models will be useful for future studies of chemical reactions on the surface.

Original language	English (US)
Pages (from-to)	549-562
Number of pages	14
Journal	Modelling and Simulation in Materials Science and Engineering
Volume	5
Issue number	6
DOIs	https://doi.org/10.1088/0965-0393/5/6/002
State	Published - Nov 1997

ASJC Scopus subject areas

Modeling and Simulation
General Materials Science
Condensed Matter Physics
Mechanics of Materials
Computer Science Applications

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10.1088/0965-0393/5/6/002

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abstract = "We have constructed atomistic models of a-Si:H surfaces which differ in their bulk H concentration. The models are constructed by cleaving bulk a-Si:H structures and passivating the new surfaces with H. We analyse the geometric and electronic structure of each surface and compare them. These models will be useful for future studies of chemical reactions on the surface.",

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AB - We have constructed atomistic models of a-Si:H surfaces which differ in their bulk H concentration. The models are constructed by cleaving bulk a-Si:H structures and passivating the new surfaces with H. We analyse the geometric and electronic structure of each surface and compare them. These models will be useful for future studies of chemical reactions on the surface.

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M3 - Article

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First-principles simulations of a-Si:H surfaces

Abstract

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