High-Resolution In-situ Synchrotron X-ray Studies of Inorganic Perovskite CsPbBr$_{\mathrm{3}}$: New Symmetry Assignments and Structural Phase Transitions.

Sizhan Liu; Anuradha Gupta; Anuradha Gupta; Anuradha Gupta; Anuradha Gupta; Anuradha Gupta; Anuradha Gupta; Anuradha Gupta; Anuradha Gupta; Anuradha Gupta; Anuradha Gupta; Anuradha Gupta; Anuradha Gupta

High-Resolution In-situ Synchrotron X-ray Studies of Inorganic Perovskite CsPbBr$_{\mathrm{3}}$: New Symmetry Assignments and Structural Phase Transitions.

ORAL

Abstract

Perovskite photovoltaic systems are being studied due to their high energy conversion efficiencies with current emphasis on pure inorganic systems such as CsPbBr$_{\mathrm{3}}$. In light of the inconsistency of existing space group assignments with recent experiments on this perovskite, high-resolution in-situ synchrotron single-crystal X-ray diffraction and local structure measurements complemented by optical and calorimetric measurements are used to explore the changes in atomic structure for temperatures between 100 and 500 K. The currently accepted space group assignments for CsPbBr$_{\mathrm{3}}$ are found to be incorrect in a manner that profoundly impacts physical properties. The newly observed structural distortions of the bulk structure are consistent with the expectation of previous photoluminescence and Raman measurements. The new derived orthorhombic structure supports can support a ferroelectric state below room temperature. Multiple low-pressure phases are found, one of which exists as a metastable phase at ambient pressure. This work is supported by NSF Grant No. DMR-1809931.

Dec. 4, 2020, 5:06 PM – Dec. 4, 2020, 5:18 PM

Authors

Sizhan Liu

Department of Physics, New Jersey Institute of Technology, Newark, NJ 07102, New Jersey Inst of Tech
Anuradha Gupta

New Jersey Inst of Tech, Pennsylvania State University, Bard College, University of Mississippi, Drexel Univ, Collaborator, University of Dayton, Morgan State University, Louisiana State University, University of Geneva, Instituto Superior Tecnico - Lisboa, Department of Biochemistry and Molecular Biology, Rutgers University, Institute for Quantitative Biomedicine, Rutgers University, Pennsylvania State University, and University of Illinois at Urbana-Champaign, University of Illinois at Urbana-Champaign, Department of Chemical Engineering, New Jersey Institute of Technology, Department of Physics and Astronomy, Rutgers University-New Brunswick, Department of Physics, Rutgers University, Max-Planck-Institut für Festkörperforschung, Heisenbergstrasse 1, 70569 Stuttgart, Germany, Department of Physics and Fribourg Center for Nanomaterials, University of Fribourg, Chemin du Musée 3, CH-1700 Fribourg, Switzerland, The MacDiarmid Institute for Advanced Materials and Nanotechnology, 1010 Auckland, New Zealand, Department of Physics, College of William & Mary, Williamsburg, VA 23187-8795, USA, New Jersey Institute of Technology, Newark, NJ, USA, University of California, Los Angeles, CA, USA, University of California, Berkeley, CA, USA, Space Research Institute of RAS, Moscow, Russia, Georgetown University, Institut Polytechnique de Paris, University of Delaware, Brookhaven National Laboratory, San Diego State University, University of Chicago, University of Illinois at Chicago, Argonne National Laboratory, Department of Physics and Astronomy, Rutgers University, Piscataway, NJ 08854, USA, University of Washington
Anuradha Gupta

New Jersey Inst of Tech, Pennsylvania State University, Bard College, University of Mississippi, Drexel Univ, Collaborator, University of Dayton, Morgan State University, Louisiana State University, University of Geneva, Instituto Superior Tecnico - Lisboa, Department of Biochemistry and Molecular Biology, Rutgers University, Institute for Quantitative Biomedicine, Rutgers University, Pennsylvania State University, and University of Illinois at Urbana-Champaign, University of Illinois at Urbana-Champaign, Department of Chemical Engineering, New Jersey Institute of Technology, Department of Physics and Astronomy, Rutgers University-New Brunswick, Department of Physics, Rutgers University, Max-Planck-Institut für Festkörperforschung, Heisenbergstrasse 1, 70569 Stuttgart, Germany, Department of Physics and Fribourg Center for Nanomaterials, University of Fribourg, Chemin du Musée 3, CH-1700 Fribourg, Switzerland, The MacDiarmid Institute for Advanced Materials and Nanotechnology, 1010 Auckland, New Zealand, Department of Physics, College of William & Mary, Williamsburg, VA 23187-8795, USA, New Jersey Institute of Technology, Newark, NJ, USA, University of California, Los Angeles, CA, USA, University of California, Berkeley, CA, USA, Space Research Institute of RAS, Moscow, Russia, Georgetown University, Institut Polytechnique de Paris, University of Delaware, Brookhaven National Laboratory, San Diego State University, University of Chicago, University of Illinois at Chicago, Argonne National Laboratory, Department of Physics and Astronomy, Rutgers University, Piscataway, NJ 08854, USA, University of Washington
Anuradha Gupta

New Jersey Inst of Tech, Pennsylvania State University, Bard College, University of Mississippi, Drexel Univ, Collaborator, University of Dayton, Morgan State University, Louisiana State University, University of Geneva, Instituto Superior Tecnico - Lisboa, Department of Biochemistry and Molecular Biology, Rutgers University, Institute for Quantitative Biomedicine, Rutgers University, Pennsylvania State University, and University of Illinois at Urbana-Champaign, University of Illinois at Urbana-Champaign, Department of Chemical Engineering, New Jersey Institute of Technology, Department of Physics and Astronomy, Rutgers University-New Brunswick, Department of Physics, Rutgers University, Max-Planck-Institut für Festkörperforschung, Heisenbergstrasse 1, 70569 Stuttgart, Germany, Department of Physics and Fribourg Center for Nanomaterials, University of Fribourg, Chemin du Musée 3, CH-1700 Fribourg, Switzerland, The MacDiarmid Institute for Advanced Materials and Nanotechnology, 1010 Auckland, New Zealand, Department of Physics, College of William & Mary, Williamsburg, VA 23187-8795, USA, New Jersey Institute of Technology, Newark, NJ, USA, University of California, Los Angeles, CA, USA, University of California, Berkeley, CA, USA, Space Research Institute of RAS, Moscow, Russia, Georgetown University, Institut Polytechnique de Paris, University of Delaware, Brookhaven National Laboratory, San Diego State University, University of Chicago, University of Illinois at Chicago, Argonne National Laboratory, Department of Physics and Astronomy, Rutgers University, Piscataway, NJ 08854, USA, University of Washington
Anuradha Gupta

New Jersey Inst of Tech, Pennsylvania State University, Bard College, University of Mississippi, Drexel Univ, Collaborator, University of Dayton, Morgan State University, Louisiana State University, University of Geneva, Instituto Superior Tecnico - Lisboa, Department of Biochemistry and Molecular Biology, Rutgers University, Institute for Quantitative Biomedicine, Rutgers University, Pennsylvania State University, and University of Illinois at Urbana-Champaign, University of Illinois at Urbana-Champaign, Department of Chemical Engineering, New Jersey Institute of Technology, Department of Physics and Astronomy, Rutgers University-New Brunswick, Department of Physics, Rutgers University, Max-Planck-Institut für Festkörperforschung, Heisenbergstrasse 1, 70569 Stuttgart, Germany, Department of Physics and Fribourg Center for Nanomaterials, University of Fribourg, Chemin du Musée 3, CH-1700 Fribourg, Switzerland, The MacDiarmid Institute for Advanced Materials and Nanotechnology, 1010 Auckland, New Zealand, Department of Physics, College of William & Mary, Williamsburg, VA 23187-8795, USA, New Jersey Institute of Technology, Newark, NJ, USA, University of California, Los Angeles, CA, USA, University of California, Berkeley, CA, USA, Space Research Institute of RAS, Moscow, Russia, Georgetown University, Institut Polytechnique de Paris, University of Delaware, Brookhaven National Laboratory, San Diego State University, University of Chicago, University of Illinois at Chicago, Argonne National Laboratory, Department of Physics and Astronomy, Rutgers University, Piscataway, NJ 08854, USA, University of Washington
Anuradha Gupta

New Jersey Inst of Tech, Pennsylvania State University, Bard College, University of Mississippi, Drexel Univ, Collaborator, University of Dayton, Morgan State University, Louisiana State University, University of Geneva, Instituto Superior Tecnico - Lisboa, Department of Biochemistry and Molecular Biology, Rutgers University, Institute for Quantitative Biomedicine, Rutgers University, Pennsylvania State University, and University of Illinois at Urbana-Champaign, University of Illinois at Urbana-Champaign, Department of Chemical Engineering, New Jersey Institute of Technology, Department of Physics and Astronomy, Rutgers University-New Brunswick, Department of Physics, Rutgers University, Max-Planck-Institut für Festkörperforschung, Heisenbergstrasse 1, 70569 Stuttgart, Germany, Department of Physics and Fribourg Center for Nanomaterials, University of Fribourg, Chemin du Musée 3, CH-1700 Fribourg, Switzerland, The MacDiarmid Institute for Advanced Materials and Nanotechnology, 1010 Auckland, New Zealand, Department of Physics, College of William & Mary, Williamsburg, VA 23187-8795, USA, New Jersey Institute of Technology, Newark, NJ, USA, University of California, Los Angeles, CA, USA, University of California, Berkeley, CA, USA, Space Research Institute of RAS, Moscow, Russia, Georgetown University, Institut Polytechnique de Paris, University of Delaware, Brookhaven National Laboratory, San Diego State University, University of Chicago, University of Illinois at Chicago, Argonne National Laboratory, Department of Physics and Astronomy, Rutgers University, Piscataway, NJ 08854, USA, University of Washington
Anuradha Gupta

New Jersey Inst of Tech, Pennsylvania State University, Bard College, University of Mississippi, Drexel Univ, Collaborator, University of Dayton, Morgan State University, Louisiana State University, University of Geneva, Instituto Superior Tecnico - Lisboa, Department of Biochemistry and Molecular Biology, Rutgers University, Institute for Quantitative Biomedicine, Rutgers University, Pennsylvania State University, and University of Illinois at Urbana-Champaign, University of Illinois at Urbana-Champaign, Department of Chemical Engineering, New Jersey Institute of Technology, Department of Physics and Astronomy, Rutgers University-New Brunswick, Department of Physics, Rutgers University, Max-Planck-Institut für Festkörperforschung, Heisenbergstrasse 1, 70569 Stuttgart, Germany, Department of Physics and Fribourg Center for Nanomaterials, University of Fribourg, Chemin du Musée 3, CH-1700 Fribourg, Switzerland, The MacDiarmid Institute for Advanced Materials and Nanotechnology, 1010 Auckland, New Zealand, Department of Physics, College of William & Mary, Williamsburg, VA 23187-8795, USA, New Jersey Institute of Technology, Newark, NJ, USA, University of California, Los Angeles, CA, USA, University of California, Berkeley, CA, USA, Space Research Institute of RAS, Moscow, Russia, Georgetown University, Institut Polytechnique de Paris, University of Delaware, Brookhaven National Laboratory, San Diego State University, University of Chicago, University of Illinois at Chicago, Argonne National Laboratory, Department of Physics and Astronomy, Rutgers University, Piscataway, NJ 08854, USA, University of Washington
Anuradha Gupta

New Jersey Inst of Tech, Pennsylvania State University, Bard College, University of Mississippi, Drexel Univ, Collaborator, University of Dayton, Morgan State University, Louisiana State University, University of Geneva, Instituto Superior Tecnico - Lisboa, Department of Biochemistry and Molecular Biology, Rutgers University, Institute for Quantitative Biomedicine, Rutgers University, Pennsylvania State University, and University of Illinois at Urbana-Champaign, University of Illinois at Urbana-Champaign, Department of Chemical Engineering, New Jersey Institute of Technology, Department of Physics and Astronomy, Rutgers University-New Brunswick, Department of Physics, Rutgers University, Max-Planck-Institut für Festkörperforschung, Heisenbergstrasse 1, 70569 Stuttgart, Germany, Department of Physics and Fribourg Center for Nanomaterials, University of Fribourg, Chemin du Musée 3, CH-1700 Fribourg, Switzerland, The MacDiarmid Institute for Advanced Materials and Nanotechnology, 1010 Auckland, New Zealand, Department of Physics, College of William & Mary, Williamsburg, VA 23187-8795, USA, New Jersey Institute of Technology, Newark, NJ, USA, University of California, Los Angeles, CA, USA, University of California, Berkeley, CA, USA, Space Research Institute of RAS, Moscow, Russia, Georgetown University, Institut Polytechnique de Paris, University of Delaware, Brookhaven National Laboratory, San Diego State University, University of Chicago, University of Illinois at Chicago, Argonne National Laboratory, Department of Physics and Astronomy, Rutgers University, Piscataway, NJ 08854, USA, University of Washington
Anuradha Gupta

New Jersey Inst of Tech, Pennsylvania State University, Bard College, University of Mississippi, Drexel Univ, Collaborator, University of Dayton, Morgan State University, Louisiana State University, University of Geneva, Instituto Superior Tecnico - Lisboa, Department of Biochemistry and Molecular Biology, Rutgers University, Institute for Quantitative Biomedicine, Rutgers University, Pennsylvania State University, and University of Illinois at Urbana-Champaign, University of Illinois at Urbana-Champaign, Department of Chemical Engineering, New Jersey Institute of Technology, Department of Physics and Astronomy, Rutgers University-New Brunswick, Department of Physics, Rutgers University, Max-Planck-Institut für Festkörperforschung, Heisenbergstrasse 1, 70569 Stuttgart, Germany, Department of Physics and Fribourg Center for Nanomaterials, University of Fribourg, Chemin du Musée 3, CH-1700 Fribourg, Switzerland, The MacDiarmid Institute for Advanced Materials and Nanotechnology, 1010 Auckland, New Zealand, Department of Physics, College of William & Mary, Williamsburg, VA 23187-8795, USA, New Jersey Institute of Technology, Newark, NJ, USA, University of California, Los Angeles, CA, USA, University of California, Berkeley, CA, USA, Space Research Institute of RAS, Moscow, Russia, Georgetown University, Institut Polytechnique de Paris, University of Delaware, Brookhaven National Laboratory, San Diego State University, University of Chicago, University of Illinois at Chicago, Argonne National Laboratory, Department of Physics and Astronomy, Rutgers University, Piscataway, NJ 08854, USA, University of Washington
Anuradha Gupta

New Jersey Inst of Tech, Pennsylvania State University, Bard College, University of Mississippi, Drexel Univ, Collaborator, University of Dayton, Morgan State University, Louisiana State University, University of Geneva, Instituto Superior Tecnico - Lisboa, Department of Biochemistry and Molecular Biology, Rutgers University, Institute for Quantitative Biomedicine, Rutgers University, Pennsylvania State University, and University of Illinois at Urbana-Champaign, University of Illinois at Urbana-Champaign, Department of Chemical Engineering, New Jersey Institute of Technology, Department of Physics and Astronomy, Rutgers University-New Brunswick, Department of Physics, Rutgers University, Max-Planck-Institut für Festkörperforschung, Heisenbergstrasse 1, 70569 Stuttgart, Germany, Department of Physics and Fribourg Center for Nanomaterials, University of Fribourg, Chemin du Musée 3, CH-1700 Fribourg, Switzerland, The MacDiarmid Institute for Advanced Materials and Nanotechnology, 1010 Auckland, New Zealand, Department of Physics, College of William & Mary, Williamsburg, VA 23187-8795, USA, New Jersey Institute of Technology, Newark, NJ, USA, University of California, Los Angeles, CA, USA, University of California, Berkeley, CA, USA, Space Research Institute of RAS, Moscow, Russia, Georgetown University, Institut Polytechnique de Paris, University of Delaware, Brookhaven National Laboratory, San Diego State University, University of Chicago, University of Illinois at Chicago, Argonne National Laboratory, Department of Physics and Astronomy, Rutgers University, Piscataway, NJ 08854, USA, University of Washington
Anuradha Gupta

New Jersey Inst of Tech, Pennsylvania State University, Bard College, University of Mississippi, Drexel Univ, Collaborator, University of Dayton, Morgan State University, Louisiana State University, University of Geneva, Instituto Superior Tecnico - Lisboa, Department of Biochemistry and Molecular Biology, Rutgers University, Institute for Quantitative Biomedicine, Rutgers University, Pennsylvania State University, and University of Illinois at Urbana-Champaign, University of Illinois at Urbana-Champaign, Department of Chemical Engineering, New Jersey Institute of Technology, Department of Physics and Astronomy, Rutgers University-New Brunswick, Department of Physics, Rutgers University, Max-Planck-Institut für Festkörperforschung, Heisenbergstrasse 1, 70569 Stuttgart, Germany, Department of Physics and Fribourg Center for Nanomaterials, University of Fribourg, Chemin du Musée 3, CH-1700 Fribourg, Switzerland, The MacDiarmid Institute for Advanced Materials and Nanotechnology, 1010 Auckland, New Zealand, Department of Physics, College of William & Mary, Williamsburg, VA 23187-8795, USA, New Jersey Institute of Technology, Newark, NJ, USA, University of California, Los Angeles, CA, USA, University of California, Berkeley, CA, USA, Space Research Institute of RAS, Moscow, Russia, Georgetown University, Institut Polytechnique de Paris, University of Delaware, Brookhaven National Laboratory, San Diego State University, University of Chicago, University of Illinois at Chicago, Argonne National Laboratory, Department of Physics and Astronomy, Rutgers University, Piscataway, NJ 08854, USA, University of Washington
Anuradha Gupta

New Jersey Inst of Tech, Pennsylvania State University, Bard College, University of Mississippi, Drexel Univ, Collaborator, University of Dayton, Morgan State University, Louisiana State University, University of Geneva, Instituto Superior Tecnico - Lisboa, Department of Biochemistry and Molecular Biology, Rutgers University, Institute for Quantitative Biomedicine, Rutgers University, Pennsylvania State University, and University of Illinois at Urbana-Champaign, University of Illinois at Urbana-Champaign, Department of Chemical Engineering, New Jersey Institute of Technology, Department of Physics and Astronomy, Rutgers University-New Brunswick, Department of Physics, Rutgers University, Max-Planck-Institut für Festkörperforschung, Heisenbergstrasse 1, 70569 Stuttgart, Germany, Department of Physics and Fribourg Center for Nanomaterials, University of Fribourg, Chemin du Musée 3, CH-1700 Fribourg, Switzerland, The MacDiarmid Institute for Advanced Materials and Nanotechnology, 1010 Auckland, New Zealand, Department of Physics, College of William & Mary, Williamsburg, VA 23187-8795, USA, New Jersey Institute of Technology, Newark, NJ, USA, University of California, Los Angeles, CA, USA, University of California, Berkeley, CA, USA, Space Research Institute of RAS, Moscow, Russia, Georgetown University, Institut Polytechnique de Paris, University of Delaware, Brookhaven National Laboratory, San Diego State University, University of Chicago, University of Illinois at Chicago, Argonne National Laboratory, Department of Physics and Astronomy, Rutgers University, Piscataway, NJ 08854, USA, University of Washington
Anuradha Gupta

New Jersey Inst of Tech, Pennsylvania State University, Bard College, University of Mississippi, Drexel Univ, Collaborator, University of Dayton, Morgan State University, Louisiana State University, University of Geneva, Instituto Superior Tecnico - Lisboa, Department of Biochemistry and Molecular Biology, Rutgers University, Institute for Quantitative Biomedicine, Rutgers University, Pennsylvania State University, and University of Illinois at Urbana-Champaign, University of Illinois at Urbana-Champaign, Department of Chemical Engineering, New Jersey Institute of Technology, Department of Physics and Astronomy, Rutgers University-New Brunswick, Department of Physics, Rutgers University, Max-Planck-Institut für Festkörperforschung, Heisenbergstrasse 1, 70569 Stuttgart, Germany, Department of Physics and Fribourg Center for Nanomaterials, University of Fribourg, Chemin du Musée 3, CH-1700 Fribourg, Switzerland, The MacDiarmid Institute for Advanced Materials and Nanotechnology, 1010 Auckland, New Zealand, Department of Physics, College of William & Mary, Williamsburg, VA 23187-8795, USA, New Jersey Institute of Technology, Newark, NJ, USA, University of California, Los Angeles, CA, USA, University of California, Berkeley, CA, USA, Space Research Institute of RAS, Moscow, Russia, Georgetown University, Institut Polytechnique de Paris, University of Delaware, Brookhaven National Laboratory, San Diego State University, University of Chicago, University of Illinois at Chicago, Argonne National Laboratory, Department of Physics and Astronomy, Rutgers University, Piscataway, NJ 08854, USA, University of Washington