A theoretical study on the electronic structure of GaAs/AlAs and AlAs/GaAs core/shell nanoparticles Original Research Article

Results of theoretical investigation on the structural and electronic properties of GaAs/AlAs and AlAs/GaAs core/shell nanoparticles are presented. We have considered relaxed structures of essentially spherical parts of the zinc-blende crystal structure. The electronic properties and the total energy were calculated using density-functional tight-binding method. Our results include the charge distribution, density of states (DOSs), electronic energy levels (in particular HOMO and LUMO), HOMO–LUMO gap, excitation spectra and their variation with shell thickness for both GaAs/AlAs and AlAs/GaAs core/shell systems.