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

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.