Effect of strain on the electronic and optical properties of Ge–Si dome shaped nanocrystals

Abstract

The effects of strain and confinement on the energy levels and emission spectra of dome-shaped, Ge-core–Si-shell nanocrystals (NCs) with diameters ranging from 5 to 45 nm are investigated with atomistic models. For NCs with base diameters ≥15 nm, the strain-induced increase in the energy gap is ∼100 meV. The increase in the energy gap is primarily the result of the downward shift in the occupied states confined in the Ge core. The fundamental energy gap varies from 960 meV to 550 meV as the NC diameter increases from 5 nm to 45 nm. Confinement and strain break the degeneracy of the lowest excited state and split it into two states separated by a few meV. For the smaller NCs, one of these states can be localized in the Si core and the other state can be in the Si cap. For diameters ≥20 nm, both of these states are localized in the Si cap. The electronic states are calculated using an atomistic sp³d⁵s* tight-binding model including spin–orbit coupling, and geometry relaxation is performed using a valence force field model.