Impact of Large Thermal Motion on Critical Properties of Perovskite Photovoltaic Systems

ORAL

Abstract

To gain a fundamental understanding of their properties on an atomic level, we investigate single crystals of CH$_{\mathrm{3}}$NH$_{\mathrm{3}}$PbI$_{\mathrm{3}}$ with a narrow transition (\textasciitilde 5 K) near 327 K. We show that the ADPs for I ions yield extended flat regions in the potential wells consistent with the measured large thermal expansion parameter. We also show that the intrinsically enhanced freedom of motion of the iodine atoms enables large deformations. This flexibility (softness) of the atomic structure results in highly localized atomic relaxation about defects and hence accounts for both the high carrier mobility as well as the structural instability.

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Authors

  • Trevor Tyson

    New Jersey Institute of Technology

  • Debbie Andres

    Department of Applied Physics and Department of Physics, Columbia University, Istituto Italiano di Tecnologia, Graphene Labs, Italy, Department of Physics and Astronomy, Purdue University, Department of Electrical Engineering, Princeton University, Department of Applied Physics and Applied Mathematics, Columbia University, NJIT, New Jersey Inst of Technology, New Jersey Inst of Tech, New Jersey Institute of Technology, Center for Advanced Radiation Sources, University of Chicago, High Pressure Science and Technology Advanced Research, State University of New York at Stony Brook, Rutgers University, NIST, Brookhaven National Laboratory, University of Chicago, University of South Florida, ETH Zurich, Max Planck POSTECH/Korea Research Initiative, University of Virginia, Rutgers University - Camden, New Jersey Institute of technology, Shaanxi Normal University, Pohang Science and Technology University, Sungkyunkwan University, Northern Illinois University and Argonne National Laboratory, Beijing National Laboratory for Condensed Matter Physics , and Institute of Physics, Chinese Academy of Sciences, Rutgers U., Orsova Engineers, U.S. Naval Research Laboratory, Center for Space Science and Engineering Research, Virginia Tech, Virginia., Princeton University, NASA Goddard Space Flight Center, Villanova University, SOFIA/USRA, Jet Propulsion Laboratory, Hudson Regional Health Commision, Rutgers University, College of William & Mary, Department of Physics, Drexel University, Drexel University, Drexel Universty, University of Massachusetts Amherst, Pohang Institue of Science and Technology, Indiana University - Purdue University Indianapolis, Department of Physics, University of Maryland, Naval Research Laboratory, Towson Univ, Rice University, Independence Blue Cross Cardiovascular Research Center, Lewis Katz School of Medicine, Temple University, Philadelphia, PA, Department of Physics, Temple University, PulseTorr LLC, Department of Chemistry, West Chester University, Department of Physics, West Chester University, College of William and Mary Dept. of Physics, University of Virginia Dept. of Materials Science and Engineering, United States Naval Academy, Rutgers The State University of New Jersey, Univ of Maryland-College Park, Los Alamos National Laboratory, POSTECH, New Jersey Institute of Technology, Department of Electrical and Computer Engineering, HamSCI/ARRL, Virginia Tech, Rutgers University-Camden, University of Washington, Rutgers, The State University of New Jersey

  • Debbie Andres

    Department of Applied Physics and Department of Physics, Columbia University, Istituto Italiano di Tecnologia, Graphene Labs, Italy, Department of Physics and Astronomy, Purdue University, Department of Electrical Engineering, Princeton University, Department of Applied Physics and Applied Mathematics, Columbia University, NJIT, New Jersey Inst of Technology, New Jersey Inst of Tech, New Jersey Institute of Technology, Center for Advanced Radiation Sources, University of Chicago, High Pressure Science and Technology Advanced Research, State University of New York at Stony Brook, Rutgers University, NIST, Brookhaven National Laboratory, University of Chicago, University of South Florida, ETH Zurich, Max Planck POSTECH/Korea Research Initiative, University of Virginia, Rutgers University - Camden, New Jersey Institute of technology, Shaanxi Normal University, Pohang Science and Technology University, Sungkyunkwan University, Northern Illinois University and Argonne National Laboratory, Beijing National Laboratory for Condensed Matter Physics , and Institute of Physics, Chinese Academy of Sciences, Rutgers U., Orsova Engineers, U.S. Naval Research Laboratory, Center for Space Science and Engineering Research, Virginia Tech, Virginia., Princeton University, NASA Goddard Space Flight Center, Villanova University, SOFIA/USRA, Jet Propulsion Laboratory, Hudson Regional Health Commision, Rutgers University, College of William & Mary, Department of Physics, Drexel University, Drexel University, Drexel Universty, University of Massachusetts Amherst, Pohang Institue of Science and Technology, Indiana University - Purdue University Indianapolis, Department of Physics, University of Maryland, Naval Research Laboratory, Towson Univ, Rice University, Independence Blue Cross Cardiovascular Research Center, Lewis Katz School of Medicine, Temple University, Philadelphia, PA, Department of Physics, Temple University, PulseTorr LLC, Department of Chemistry, West Chester University, Department of Physics, West Chester University, College of William and Mary Dept. of Physics, University of Virginia Dept. of Materials Science and Engineering, United States Naval Academy, Rutgers The State University of New Jersey, Univ of Maryland-College Park, Los Alamos National Laboratory, POSTECH, New Jersey Institute of Technology, Department of Electrical and Computer Engineering, HamSCI/ARRL, Virginia Tech, Rutgers University-Camden, University of Washington, Rutgers, The State University of New Jersey

  • Debbie Andres

    Department of Applied Physics and Department of Physics, Columbia University, Istituto Italiano di Tecnologia, Graphene Labs, Italy, Department of Physics and Astronomy, Purdue University, Department of Electrical Engineering, Princeton University, Department of Applied Physics and Applied Mathematics, Columbia University, NJIT, New Jersey Inst of Technology, New Jersey Inst of Tech, New Jersey Institute of Technology, Center for Advanced Radiation Sources, University of Chicago, High Pressure Science and Technology Advanced Research, State University of New York at Stony Brook, Rutgers University, NIST, Brookhaven National Laboratory, University of Chicago, University of South Florida, ETH Zurich, Max Planck POSTECH/Korea Research Initiative, University of Virginia, Rutgers University - Camden, New Jersey Institute of technology, Shaanxi Normal University, Pohang Science and Technology University, Sungkyunkwan University, Northern Illinois University and Argonne National Laboratory, Beijing National Laboratory for Condensed Matter Physics , and Institute of Physics, Chinese Academy of Sciences, Rutgers U., Orsova Engineers, U.S. Naval Research Laboratory, Center for Space Science and Engineering Research, Virginia Tech, Virginia., Princeton University, NASA Goddard Space Flight Center, Villanova University, SOFIA/USRA, Jet Propulsion Laboratory, Hudson Regional Health Commision, Rutgers University, College of William & Mary, Department of Physics, Drexel University, Drexel University, Drexel Universty, University of Massachusetts Amherst, Pohang Institue of Science and Technology, Indiana University - Purdue University Indianapolis, Department of Physics, University of Maryland, Naval Research Laboratory, Towson Univ, Rice University, Independence Blue Cross Cardiovascular Research Center, Lewis Katz School of Medicine, Temple University, Philadelphia, PA, Department of Physics, Temple University, PulseTorr LLC, Department of Chemistry, West Chester University, Department of Physics, West Chester University, College of William and Mary Dept. of Physics, University of Virginia Dept. of Materials Science and Engineering, United States Naval Academy, Rutgers The State University of New Jersey, Univ of Maryland-College Park, Los Alamos National Laboratory, POSTECH, New Jersey Institute of Technology, Department of Electrical and Computer Engineering, HamSCI/ARRL, Virginia Tech, Rutgers University-Camden, University of Washington, Rutgers, The State University of New Jersey

  • Debbie Andres

    Department of Applied Physics and Department of Physics, Columbia University, Istituto Italiano di Tecnologia, Graphene Labs, Italy, Department of Physics and Astronomy, Purdue University, Department of Electrical Engineering, Princeton University, Department of Applied Physics and Applied Mathematics, Columbia University, NJIT, New Jersey Inst of Technology, New Jersey Inst of Tech, New Jersey Institute of Technology, Center for Advanced Radiation Sources, University of Chicago, High Pressure Science and Technology Advanced Research, State University of New York at Stony Brook, Rutgers University, NIST, Brookhaven National Laboratory, University of Chicago, University of South Florida, ETH Zurich, Max Planck POSTECH/Korea Research Initiative, University of Virginia, Rutgers University - Camden, New Jersey Institute of technology, Shaanxi Normal University, Pohang Science and Technology University, Sungkyunkwan University, Northern Illinois University and Argonne National Laboratory, Beijing National Laboratory for Condensed Matter Physics , and Institute of Physics, Chinese Academy of Sciences, Rutgers U., Orsova Engineers, U.S. Naval Research Laboratory, Center for Space Science and Engineering Research, Virginia Tech, Virginia., Princeton University, NASA Goddard Space Flight Center, Villanova University, SOFIA/USRA, Jet Propulsion Laboratory, Hudson Regional Health Commision, Rutgers University, College of William & Mary, Department of Physics, Drexel University, Drexel University, Drexel Universty, University of Massachusetts Amherst, Pohang Institue of Science and Technology, Indiana University - Purdue University Indianapolis, Department of Physics, University of Maryland, Naval Research Laboratory, Towson Univ, Rice University, Independence Blue Cross Cardiovascular Research Center, Lewis Katz School of Medicine, Temple University, Philadelphia, PA, Department of Physics, Temple University, PulseTorr LLC, Department of Chemistry, West Chester University, Department of Physics, West Chester University, College of William and Mary Dept. of Physics, University of Virginia Dept. of Materials Science and Engineering, United States Naval Academy, Rutgers The State University of New Jersey, Univ of Maryland-College Park, Los Alamos National Laboratory, POSTECH, New Jersey Institute of Technology, Department of Electrical and Computer Engineering, HamSCI/ARRL, Virginia Tech, Rutgers University-Camden, University of Washington, Rutgers, The State University of New Jersey