Computational and experimental study reveals atypical size-dependent bandgap tuning in tin-doped silicon nanocrystals, indicating potential for customized nanoscale optoelectronic materials.
a combined theoretical and experimental study on tin (Sn) 'cluster-doping' of silicon (Si) nanocrystals, motivated by the opportunities offered by the Si-Sn system with tailored band energy. First-principles modelling predicts two noteworthy outcomes: a considerably smaller bandgap of these nanocrystals even with a modest concentration of tin compared to an equivalent-sized pure silicon nanocrystal and an unexpected decrease in the bandgap of nanocrystals as the diameter of nanocrystals increases, contrary to the typical quantum confined behaviour. Experimental verification using atmospheric pressure microplasma synthesis confirms the stability of these nanocrystals under ambient conditions. The plasma-synthesised nanocrystals exhibited the predicted atypical size-dependent behaviour of the bandgap, which ranged from 1.6 eV for 1.4 nm mean diameter particles to 2.4 eV for 2.2 nm mean diameter particles.
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Haq et al. (2024) studied this question.
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