First-principles lineshapes of defect luminescence bands

ORAL

Abstract

We present a theoretical study of broadening of defect luminescence bands due to vibronic coupling. Numerical proof is provided for the commonly used assumption that a multi-dimensional vibrational problem can be mapped onto an effective one-dimensional configuration coordinate diagram. Our approach is implemented based on density functional theory with a hybrid functional, resulting in luminescence lineshapes for important defects in GaN and ZnO that show unprecedented agreement with experiment. We find clear trends concerning effective parameters that characterize luminescence bands of donor- and acceptor-type defects, thus facilitating their identification.

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Authors

  • Audrius Alkauskas

    University of California Santa Barbara

  • Nilgun Sungar

    Department of Physics and Astronomy, University of California, Irvine, University of California, Irvine, California State University, Fresno, Physics Department, University of California, Santa Cruz, CA, 95064, Condensed Matter Physics and Materials Science Department, Brookhaven National Laboratory, Upton, New York 11973, Seogang University, Pohang University of Science \& Technology, UC Santa Cruz, Trinity College, Hartford, Los Alamos National Laboratory, University of Connecticut, Storrs, CSU Long Beach, Physics/Hokkaido University, Japan, Physics/University of California, San Deigo, Physics/California State University, Fresno, CSU Stanislaus, University of California, Santa Barbara, Instituted of Astronomy, University of Cambridge, UK, Max-Planck Institute for Radio Astronomy, Bonn, Germany, Institute of Astronomy, University of Cambridge, UK, California Polytechnic State University, San Luis Obispo, SpaceX, Northrop-Grumman, Cal Poly San Luis Obispo, Department of Physics, University of California at Davis, Davis 95616, United States Department of Agriculture-Agriculture Research Service, Chemistry/California State University Fresno, Physics/California State University Fresno, University of California Santa Barbara, University of California Merced, UC Merced, Stanford University, New Economic School, California Polytechnic State University San Luis Obispo, Indiana University - Purdue University Indianapolis, California Polytechnic State University, San Luis Obispo, Chair of the Physics Department

  • Nilgun Sungar

    Department of Physics and Astronomy, University of California, Irvine, University of California, Irvine, California State University, Fresno, Physics Department, University of California, Santa Cruz, CA, 95064, Condensed Matter Physics and Materials Science Department, Brookhaven National Laboratory, Upton, New York 11973, Seogang University, Pohang University of Science \& Technology, UC Santa Cruz, Trinity College, Hartford, Los Alamos National Laboratory, University of Connecticut, Storrs, CSU Long Beach, Physics/Hokkaido University, Japan, Physics/University of California, San Deigo, Physics/California State University, Fresno, CSU Stanislaus, University of California, Santa Barbara, Instituted of Astronomy, University of Cambridge, UK, Max-Planck Institute for Radio Astronomy, Bonn, Germany, Institute of Astronomy, University of Cambridge, UK, California Polytechnic State University, San Luis Obispo, SpaceX, Northrop-Grumman, Cal Poly San Luis Obispo, Department of Physics, University of California at Davis, Davis 95616, United States Department of Agriculture-Agriculture Research Service, Chemistry/California State University Fresno, Physics/California State University Fresno, University of California Santa Barbara, University of California Merced, UC Merced, Stanford University, New Economic School, California Polytechnic State University San Luis Obispo, Indiana University - Purdue University Indianapolis, California Polytechnic State University, San Luis Obispo, Chair of the Physics Department

  • Chris G. Van de Walle

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