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The inverse band-structure problem of finding an atomic configuration with given electronic properties

Nature volume 402, pages 60–63 (1999)Cite this article

Abstract

Modern crystal-growth techniques, such as molecular beam epitaxy or metal–organic chemical-vapour deposition, are capable of producing prescribed crystal structures, sometimes even in defiance of equilibrium, bulk thermodynamics. These techniques open up the possibility of exploring different atomic arrangements in search of a configuration that possesses given electronic and optical properties1. Unfortunately, the number of possible combinations is so vast, and the electronic properties are so sensitive to the details of the crystal structure, that simple trial-and-error methods (such as those used in combinatorial synthesis2) are unlikely to be successful. Here we describe a theoretical method that addresses the problem of finding the atomic configuration of a complex, multi-component system having a target electronic-structure property. As an example, we predict that the configuration of an Al0.25Ga0.75As alloy having the largest optical bandgap is a (GaAs)2(AlAs)1(GaAs)4(AlAs)1 superlattice oriented in the [201] direction.

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Figure 1: Simulated-annealing search of the maximum-gap configuration.
Figure 2: Maximum-gap configurations of AlxGa1-xAs alloys for different Al concentrations x.
Figure 3: Atomic configurations of superlattices in the [001] orientation having a pre-assigned bandgap and maximum bandgap oscillator strength.

References

  1. Capasso,F. Physics of Quantum Electron Devices (Springer, Berlin, 1990).

    Book  Google Scholar 

  2. Wilson,S. R. & Czarnik,A. W. Combinatorial Chemistry: Synthesis and Application (Wiley, New York, 1997).

    Google Scholar 

  3. Magri,R. & Zunger,A. Real-space description of semiconducting band gaps in substitutional systems. Phys. Rev. B 44 , 8672–8684 (1991).

    Article  ADS  CAS  Google Scholar 

  4. Werner,J. H., Kolodinski,S. & Queisser, H. J. Novel optimization principles and efficiency limits for semiconductor solar cells. Phys. Rev. Lett. 72, 3851–3854 (1994).

    Article  ADS  CAS  Google Scholar 

  5. Silverman,A., Zunger,A., Kalish,R. & Adler,J. Atomic-scale structure of disordered Ga1-xInxP alloys. Phys. Rev. B 51, 10795–10816 (1995).

    Article  ADS  CAS  Google Scholar 

  6. Zunger,A. & Freeman,A. J. Ground- and excited-state properties of LiF in the local-density formalism. Phys. Rev. B 16, 2901–2926 (1977).

    Article  ADS  CAS  Google Scholar 

  7. Chelikowsky,J. R. & Cohen,M. L. Nonlocal pseudopotential calculations for the electronic structure of eleven diamond and zinc-blende semiconductors. Phys. Rev. B 14, 556– 582 (1976).

    Article  ADS  CAS  Google Scholar 

  8. Wang,L. W. & Zunger,A. Local-density-derived semiempirical pseudopotentials. Phys. Rev. B 51, 17398 –17416 (1995).

    Article  ADS  CAS  Google Scholar 

  9. Mader,K., Wang,L. W. & Zunger,A. Electronic structure of intentionally disordered AlAs/GaAs superlattices. Phys. Rev. Lett. 74, 2555 –2558 (1995).

    Article  ADS  CAS  Google Scholar 

  10. Mattila,T., Wei,S.-H. & Zunger,A. Electronic structure of “sequence mutations” in ordered GaInP2 alloys. Phys. Rev. Lett. 83, 2010–2013 (1999).

    Article  ADS  CAS  Google Scholar 

  11. Wang,L. W. & Zunger,A. Solving Schrödinger's equation around a desired energy: Application to silicon quantum dots. J. Chem. Phys. 100, 2394–2397 (1994).

    Article  ADS  CAS  Google Scholar 

  12. Bellaiche,L., Wei,S. H. & Zunger,A. Localization and percolation in semiconductor alloys: GaAsN vs. GaAsP. Phys. Rev. B 54, 17568– 17576

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Acknowledgements

This work was supported by the US Department of Energy, Office of Science, Division of Materials Science.

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  1. National Renewable Energy Laboratory, Golden, 80401, Colorado, USA

    Alberto Franceschetti & Alex Zunger

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  1. Alberto Franceschetti
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  2. Alex Zunger
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Correspondence to Alberto Franceschetti.

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Franceschetti, A., Zunger, A. The inverse band-structure problem of finding an atomic configuration with given electronic properties. Nature 402, 60–63 (1999). https://doi.org/10.1038/46995

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