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Stability, Electronic Structure, and Optical Property of Surface Passivated Silicon Nanowires: Density Functional Calculation

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In this study, we have investigated the influence of surface passivation on the electronic structures of silicon nanowires (SiNWs) by using density functional theory within the generalized gradient approximation. The band gaps of the CH3- and Cl-passivated SiNWs are remarkably smaller than those of the similar-sized H-passivated SiNWs. The difference in band gap is attributed to the different surface states induced by the passivating radicals. The calculated adsorption spectra of SiNWs are sensitive to the passivation way. Our results also show that wire orientation only has slight influence on the relative thermal stability of SiNWs.
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Keywords: BAND STRUCTURE; DENSITY FUNCTIONAL THEORY; PASSIVATION; SILICON NANOWIRES; THERMODYNAMIC STABILITY

Document Type: Research Article

Publication date: 01 March 2009

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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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