Effect of Surface Passivation on Optical and Electronic Properties of Ultrathin Single-Layer Silicon Nanosheets Compared to Bulk Silicon

Abstract:

The binding energy, electronic structure and optical properties of ultrathin single-layer silicon nanosheets passivated with H-, H₃C-, H₂-N and HS-cluster were calculated using density functional theory based on plane-wave ultra-soft pseudopotential respectively. Firstly, the most stable configuration was selected from passivated configurations according to the lowest energy principle after calculating their total energies. Secondly the density of state and the band structure of the different passivated systems were calculated. It was found that different passivation clusters could affect the forbidden band, furthermore the passivated HS-cluster could notably decrease the width of forbidden band through electron transfer. Finally, the light absorption and reflection properties were also investigated. All results were conducive to the development of silicon-based optoelectronic devices.

• Periodical: Advanced Materials Research (Volume 873)
• Pages: 787-792
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.873.787
• Online since: December 2013
• Authors: Zhang Sheng Shi*, Chong Wang, Tao Pan, Peng Fei Ji, Yu Yang
• Keywords: Bulk Silicon, Density Functional Theory (DFT), Electronic Structure, Super-Thin Single-Layer Silicon Nanosheets, Surface Passivation

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