Influence of separation of Si nanocrystals embedded in a SiO2 matrix on electronic and optical properties

The influence of the nanocrystal separation of Si nanocrystals embedded in an amorphous SiO2 matrix is investigated using ab initio density functional theory. We consider different structural models of Si nanocrystals embedded in a SiO2 matrix with the same nominal nanocrystal diameter but different nanocrystal separations. We demonstrate that the nanocrystal distance influences electronic, optical and dielectric properties.

► Atomistic simulations of Si nanocrystals in an amorphous SiO2 matrix. ► Prediction of spatial variation of electronic band edges in radial direction. ► Description of nanocrystal influence on electronic density of states. ► Description of nanocrystal influence on optical absorption.