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The structural, cohesive, electronic and optical properties of mixed SiGe:Hquantum dots are studied by Density Functional Theory (DFT) calculations on arepresentative ensemble of medium size nanoparticles of the form$Si_xGe_{47-x}:H_{60}$. The calculations have been performed in the frameworkof the hybrid non-local exchange-correlation functional of Becke, Lee, Parr andYang (B3LYP). Besides the ground state DFT/B3LYP values we provide reliableresult for the lowest spin and symmetry allowed electronic transition based onTime Dependent DFT (TDDFT/B3LYP) calculations. Our results show that theoptical gap depends not only on the relative concentrations of silicon,germanium and hydrogen, but also on the relative position of the silicon andgermanium shells relative to the surface of the nanocrystal. This is also truefor the structural, cohesive and electronic properties allowing for possibleelectronic and optical gap engineering. Moreover, it is found that for thecases of nanoparticles with pure Ge or Si core, the optical properties aremainly determined by the Ge part of the nanoparticle, while silicon seem to actas a passivant.

Structural, electronic and optical properties of tetrahedral $Si_xGe_{47-x}:H_{60}$ nanocrystals: A Density Functional study