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A Si 2 9 H 2 4 particle, with five atoms constituting a tetrahedral core and 24 atoms constituting a H-terminated reconstructed Si surface was recently proposed as a structural prototype of ultrasmall ultrabright particlesprepared by electrochemical dispersion from bulk Si. We replace the H termination with a N linkage (in butylamine) and O linkage (in pentane). The emission band for N-termination downshifts by ∼0.25 eV from that of H termination, whereas it blueshift∼0.070 eV for C termination. We use density-functional approaches to calculate the atomic structures and correction from the quantum Monte Carlo method to estimate the highest occupied-lowest unoccupied molecular-orbital band gap. We find a downshift of 0.25 eV for N termination and very little for C termination. These features are discussed in terms of exciton penetration in the capping material.

physical review. b, condensed matter

Effects of surface termination on the band gap of ultrabright<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Si</mml:mi></mml:mrow><mml:mrow><mml:mn>29</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>nanoparticles: Experiments and computational models

Effects of surface termination on the band gap of ultrabrightSi29nanoparticles: Experiments and computational models