Electronic structure and optical properties of colloidal InAs/InP core/shell nanocrystals: Tight-binding calculations

Abstract

Using a combination of atomistic tight-binding and valence force field model, the relative impact of quantum confinement and strain field on structural and optical properties in InAs/InP core/shell nanocrystals within a constant volume is systematically elucidated and quantified as a function of the aspect ratios (σ) (Rcore/Rshell). The sensitivity of the structural optimization and aspect ratios (σ) with the single-particle spectra, single-particle gaps, excitonic gaps, and ground e–h overlaps is successfully realized. Good agreement with experimental results is presented. These calculations provide an understanding of the interplay between structural characteristics and changes in electronic properties. Finally, a study of the desired InAs/InP core/shell nanocrystal provides a theoretical basis for tuning the spectral range to cover the novel applications.