Shape dependence of the band gaps in luminescent silicon quantum dots
作者： Hugh F. Wilson , Lauren McKenzie-Sell , Amanda S. Barnard
DOI: 10.1039/C4TC01312C
关键词: Nanoparticle 、 Density functional theory 、 Optoelectronics 、 Tight binding 、 Quantum dot 、 Band gap 、 Nanotechnology 、 Silicon 、 Materials science 、 Luminescence 、 Wavelength
摘要: Silicon nanoparticles exhibit quantum confinement and function as optoelectronic devices whose optical properties are known to depend strongly on size surface termination. The effect of nanoparticle shape properties, however, has not yet been investigated. In this work we use tight binding density functional theory simulations study the HOMO–LUMO gaps hydrogen-terminated silicon a size. It is shown that dependent upon shape, in particular octahedral significantly (up 0.2 eV) larger band than cubic or pseudo-spherical same volume. Control via tuning thermodynamic conditions which they formed may allow formation with emission wavelengths running across full visible range.
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