Ab initio calculations for p-type doped bulk indium phosphide

Abstract

The impurity state responsible for current flow in zinc-doped indium phosphide is characterized through first-principles calculations based on a real-space implementation of density-functional theory and pseudopotentials. The identification of the acceptor state is performed via an hybridization process between states of same symmetry introduced in the host system by the impurity, and involves the self-consistent computation of the electronic properties of crystals containing thousands of atoms carried out within the context of modern first-principles approaches. The character of the wave function of the acceptor state, the variation of the binding energy of the state with dopant concentration and the value of the binding energy in the bulk limit are reported in this work.