First-principles-derived effective mass approximation prediction of optical properties of quantum nanostructures

Abstract

The effective mass approximation (EMA) can be used to predict the optical properties of the quantum nanostructures whose sizes are too large for the first-principles calculation. However, because the conventional EMA extracts parameters from bulk structures, the characteristics of the nanostructures are not sufficiently reflected. Therefore, in this work, we developed the first-principles-derived EMA method that extracts the effective masses, dielectric constants, Kohn-Sham potentials from the density functional theory (DFT) calculations of the nanostructures including the interaction between the electron and the hole. The parameters of the nanostructures are used in the EMA calculations for the accurate description of the optical gaps and the photoluminescence (PL) emission switching properties when an electric field is applied.