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Optical and Electronic Properties of Hydrogenated Silicon Nanoclusters and Nitrogen Passivated Silicon Nanoclusters: A Density Functional Theory Study

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Silicon nanoclusters have become significant research interest due to their potential application to optoelectronic devices in visible range. We investigate the electronic and optical properties of hydrogenated and nitrogen-passivated silicon nanoclusters using density functional theory calculations. The energy gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) of nanoclusters have varying sizes. They are systematically studied using the conventional local density approximation, the generalized gradient approximation, and the time-dependent density functional theory calculations with hybrid functional. The HOMO-LUMO gap is found to decrease monotonically as the size of nanocluster increases. Introducing one and two nitrogen passivants to a Si29H36 nanocluster, we find that the HOMO-LUMO gap decreases as the number of nitrogen passivants increases. It suggests that multi-nitrogen passivants may enable light emission in visible range from smaller clusters.
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Document Type: Research Article

Publication date: 2012-07-01

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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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