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

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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 sp 3 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 sp 3 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.

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ACKNOWLEDGEMENTS

The authors thank USAF contract (# FA8650-11-D-5800/TO 0008) through UTC subcontract (# 14-S7408-02-C1) for the funding, and Dr. Gail Brown for critical reading of the manuscript.

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Authors and Affiliations

  1. Applied Optics Laboratory, SRI International, 333 Ravenswood Avenue, Menlo Park, CA, 94025, USA

    Srini Krishnamurthy & Derek Van Orden

  2. Applied Sciences Laboratory, Washington State University, 120 N. Pine Street, Spokane, WA, 99202, USA

    Zhi-Gang Yu

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  1. Srini Krishnamurthy
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  2. Derek Van Orden
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  3. Zhi-Gang Yu
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Correspondence to Srini Krishnamurthy.

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Krishnamurthy, S., Van Orden, D. & Yu, ZG. Hybrid Hamiltonian and Green's Function Approach for Studying Native Point Defect Levels in Semiconductor Compounds and Superlattices. J. Electron. Mater. 45, 4574–4579 (2016). https://doi.org/10.1007/s11664-016-4494-5

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  • DOI: https://doi.org/10.1007/s11664-016-4494-5

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