Computing Nonradiative Capture Coefficients from First Principles

ORAL

Abstract

Semiconductor devices are susceptible to defect-mediated nonradiative processes that degrade their performance. In optoelectronic devices, for example, these nonradiative transitions give rise to Shockley-Read-Hall recombination that limits the light-emission efficiency. The nonradiative processes occur as a result of electron-phonon coupling, and a rigorous evaluation of the resulting rates is of vital importance for analysis and improvement of devices. We have developed the Nonrad code, which implements the first-principles formalism of Alkauskas et al. [1] for the evaluation of nonradiative capture coefficients. We will discuss several improvements to the methodology, including a treatment of electron-phonon coupling within the widely used projector augmented-wave method.

[1] A. Alkauskas, Q. Yan, and C. G. Van de Walle, Phys. Rev. B 90, 075202 (2014).

*This work is supported by DOE.

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Presenters

  • Mark Turiansky

    • University of California, Santa Barbara
    • physics, University of California, Santa Barbara

Authors

  • Mark Turiansky

    • University of California, Santa Barbara
    • physics, University of California, Santa Barbara

  • Audrius Alkauskas

    • Center for Physical Sciences and Technology (FTMC), Vilnius, Lithuania
    • Center for Physical Sciences and Technology (FTMC)

  • Manuel Engel

    • Univ of Vienna
    • University of Vienna

  • Georg Kresse

    • University of Vienna
    • Univ of Vienna

  • Darshana Wickramaratne

    • United States Naval Research Laboratory
    • Center for Computational Materials Science, US Naval Research Laboratory

  • Jimmy Shen

    • University of California, Santa Barbara
    • University of California, Berkeley

  • Cyrus Dreyer

    • Department of Physics and Astronomy, State Univ of NY - Stony Brook
    • State Univ of NY - Stony Brook

  • Chris Van de Walle

    • University of California, Santa Barbara
    • Materials, University of California, Santa Barbara
    • Materials Department, University of California, Santa Barbara
    • Materials Department, University of California Santa Barbara