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- W2052556048 abstract "We present a comparative study of the energy-gap dependence on diameter d of ''small'' (d<20A) hydrogen-terminated Si quantum dots, using density functional theory (DFT) with the hybrid functional of Becke, Lee, Parr and Yang (B3LYP). These accurate real space ab initio calculations [see [1], Garoufalis et al., Phys. Rev. Lett. 87 (2001) 276402] are used to compare the size dependence of the band gap according to quantum confinement theory in relation to the empirical bond-order-length-strength (BOLS) correlation mechanism, usually applied to larger nanocrystals. Our results for the gap variation, in the range of diameters considered here, are in very good agreement with quantum confinement theory and they reproduce by extrapolation the experimental band gap of bulk silicon with high accuracy (error smaller than 1%). On the contrary, extrapolation of fitted band gaps by BOLS scheme, grossly overestimates the band gap of bulk (by almost 80%); whereas, forcing the agreement of bulk band gap results in largely underestimated dot band gaps, in the range of diameters considered here." @default.
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- W2052556048 date "2013-12-01" @default.
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- W2052556048 title "Size dependence of the optical gap of “small” silicon quantum dots: Ab initio and empirical correlation schemes" @default.
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- W2052556048 doi "https://doi.org/10.1016/j.mee.2013.07.005" @default.
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