Adiabatic and nonadiabatic contributions to the cross section for carrier capture by defects in semiconductors

ORAL

Abstract

Recent progress in first-principles calculations of multiphonon processes in solids [1,2] allows direct calculation of nonradiative hot-carrier capture cross sections of defects in semiconductors. Here we report the development of a faster and more accurate time-domain integration method for calculations of capture cross sections that are converged with respect to the number of phonon modes. By applying the improved method, we calculated the Frank-Condon (zeroth-order) term as well as the adiabatic and non-adiabatic first-order terms [1] for electron capture cross section by the Si dangling bond of a triply-hydrogenated vacancy in Si and hole capture cross section by substitutional carbon in GaN.
[1] G. D. Barmparis, Y. S. Puzyrev, X.-G. Zhang, and S. T. Pantelides, Phys. Rev. B 92, 214111 (2015).
[2] A. Alkauskas, Q. Yan, and C. G. Van de Walle, Phys. Rev. B 90, 075202 (2014).

*Supported in part by NSF grant ECCS-1508898 and the AFOSR and AFRL through the Hi-REV program. L.R.N. is supported by a DOE Computational Science Graduate Fellowship (Award no. DE-SC0021110).

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Presenters

  • Guanzhi Li

    • Department of Physics and the Quantum Theory Project, University of Florida, Gainesville, FL

Authors

  • Guanzhi Li

    • Department of Physics and the Quantum Theory Project, University of Florida, Gainesville, FL

  • Yue Yu

    • Department of Physics, Center for Molecular Magnetic Quantum Materials and Quantum Theory Project, University of Florida
    • Department of Physics, University of Florida
    • Department of Physics and the Quantum Theory Project, University of Florida, Gainesville, FL

  • Laura R Nichols

    • Department of Physics and Astronomy, Vanderbilt University, Nashville, TN

  • Andrew O'Hara

    • Department of Physics and Astronomy, Vanderbilt University, Nashville, TN 37235, USA
    • Department of Physics and Astronomy, Vanderbilt University
    • Department of Physics and Astronomy, Vanderbilt University, Nashville, TN
    • Vanderbilt University

  • Georgios D Barmparis

    • Department of Physics, University of Crete
    • Department of Physics, University of Crete, Greece

  • Sokrates T Pantelides

    • Department of Physics and Engineering, Vanderbilt University
    • Department of Physics and Astronomy, Vanderbilt Univ
    • Department of Physics and Astronomy, Vanderbilt University
    • Vanderbilt Univ
    • Department of Physics and Astronomy, Vanderbilt University, Nashville, TN 37235, USA
    • Institute of Physics, Chinese Academy of Sciences
    • Department of Physics and Astronomy & Department of Electrical Engineering and Computer Science, Vanderbilt University
    • Department of Physics and Astronomy and Department of Electrical Engineering and Computer Science, Vanderbilt University, Nashville, TN
    • Department of Electrical Engineering and Computer Science, Vanderbilt University
    • Department of Physics and Astronomy and Department of Electrical Engineering and Computer Science, Vanderbilt University
    • Vanderbilt University

  • Xiaoguang Zhang

    • Department of Physics and the Quantum Theory Project, University of Florida
    • University of Florida
    • Department of Physics, Center for Molecular Magnetic Quantum Materials and Quantum Theory Project, University of Florida
    • Department of Physics, University of Florida
    • Department of Physics and the Quantum Theory Project, University of Florida, Gainesville, FL
    • Physics, University of Florida