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Ab Initio Study of Hydrogen–Boron Interactions in Diamond Films

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Abstract:

Based on density functional theory, the equilibrium geometries and densities of states corresponding to several diamond models with different hydrogen–boron complexes have been investigated. The results indicated that when the density of hydrogen atom is comparable to that of boron, the diamond surface exhibits no shallow acceptors as a result of a passivation of boron by hydrogen atom. When the density of hydrogen atom is two times higher than that of boron, the diamond surface converts to a n-type conductivity induced by a B–2Hbc complex. The results in this work confirm the previous experimental findings.

Keywords: AB INITIO; DIAMOND FILM; HYDROGEN-BORON COMPLEX

Document Type: Research Article

DOI: https://doi.org/10.1166/jnn.2009.C012

Publication date: 2009-02-01

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  • Journal for Nanoscience and Nanotechnology (JNN) is an international and multidisciplinary peer-reviewed journal with a wide-ranging coverage, consolidating research activities in all areas of nanoscience and nanotechnology into a single and unique reference source. JNN is the first cross-disciplinary journal to publish original full research articles, rapid communications of important new scientific and technological findings, timely state-of-the-art reviews with author's photo and short biography, and current research news encompassing the fundamental and applied research in all disciplines of science, engineering and medicine.
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