Hybrid Hamiltonian and Green's Function Approach for Studying Native Point Defect Levels in Semiconductor Compounds and Superlattices

Abstract

We have developed a hybrid method that can be applied to study isolated defects in semiconductor compounds and superlattices. The method is a combination of (1) a long-range tight-binding (TB) Hamiltonian, (2) a first-principles Hamiltonian, and (3) a Green’s function (GF) formalism. The calculation of the GF requires accurate energy band structure, wave functions, and defect potentials. The TB Hamiltonian with sp3 orbitals basis ensures accurate band gaps and band masses while providing the functional form for the wave functions. We calculated the band gaps of InAs/GaSb and InAs/InAsSb strained-layer superlattices and found them to agree well with measurements. The change in potentials caused by native point defects (NPDs) was obtained from a first-principles method using Spanish Initiative for Electronic Simulations with Thousands of Atoms, which also uses sp3 basis. We describe the method of calculating NPD energy levels in compounds and superlattices, obtain some defect levels in GaAs, InAs, InSb, and GaSb compounds, and provide details of the NPD-level calculations.