Ab Initio Study of Hydrogen–Boron Interactions in Diamond Films
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.
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Document Type: Research Article
Publication date: February 1, 2009
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