Optical and Electronic Properties of Hydrogenated Silicon Nanoclusters and Nitrogen Passivated Silicon Nanoclusters: A Density Functional Theory Study
- Authors
- Lee, Seung Mi; Kim, Kyung Joong; Moon, Dae Won; Kim, Hanchul
- Issue Date
- Jul-2012
- Publisher
- AMER SCIENTIFIC PUBLISHERS
- Keywords
- Silicon Nanocluster; Electronic Structure; Surface Passivation Effect
- Citation
- JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, v.12, no.7, pp 5835 - 5838
- Pages
- 4
- Journal Title
- JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY
- Volume
- 12
- Number
- 7
- Start Page
- 5835
- End Page
- 5838
- URI
- https://scholarworks.sookmyung.ac.kr/handle/2020.sw.sookmyung/11877
- DOI
- 10.1166/jnn.2012.6388
- ISSN
- 1533-4880
1533-4899
- Abstract
- 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.
- Files in This Item
-
Go to Link
- Appears in
Collections - ICT융합공학부 > 응용물리전공 > 1. Journal Articles
Items in ScholarWorks are protected by copyright, with all rights reserved, unless otherwise indicated.