Electronic structure of phosphorus and arsenic d-doped germanium

Abstract

Density functional theory in the LDA+U approximation is used to calculate the electronic structure ofgermanium d doped with phosphorus and arsenic. We characterize the principal band minima of the twodimensional electron gas created by d doping and their dependence on the dopant concentration. Populated first at low concentrations is a set of band minima at the perpendicular projection of the bulk conduction band minima at L into the (kx ,ky ) plane. At higher concentrations, band minima at and become involved. Valley splittings and effective masses are computed using an explicit-atom approach, taking into account the effects of disorder in the arrangement of dopant atoms in the d plane.