Abstract
The binding energy, electronic structure and optical properties of H-, H3C-, and HS-cluster-passivated ultrathin silicon (single-layer and double-layer) nanosheets were calculated using density functional theory based on the plane-wave ultra-soft pseudopotential. Firstly, the most stable configuration was selected from passivated configurations according to the principle of lowest energy after calculating their total energies. Then 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, theremore the passivated cluster with sulfur could greatly decrease the width of the forbidden band through electron transfer. Lastly, the light absorption and reflection properties were also investigated. All results were conducive to the development of silicon-based optoelectronic devices.
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Wang, L., Wu, K., Dong, Q. et al. Effect of surface passivation on optical and electronic properties of ultrathin silicon nanosheets. Sci. China Inf. Sci. 55, 1469–1474 (2012). https://doi.org/10.1007/s11432-012-4575-x
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DOI: https://doi.org/10.1007/s11432-012-4575-x