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We study the optical properties of hydrogen passivated silicon, germanium andmixed Ge/Si core/shell quantum dots (QDs) using high accuracy DensityFunctional Theory (DFT) and time-dependent DFT (TDFT). We employ the hybrid DFTfunctional of Becke, Lee, Yang and Parr (B3LYP) in combination with goodquality basis sets. As we have shown in our previous work, this combination isan accurate and computationally efficient way for such calculations. The mixedquantum dots, as would be expected, are more versatile and offer morepossibilities for band gap engineering, with gap values (electronic andoptical) between those of the corresponding Si and Ge dots. Our results supportthe quantum confinement theory for all three types of QDs.

Optical Properties of Pure and Mixed Germanium and Silicon Quantum Dots