APS Logo

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).

–

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