Theory and Computation of Hybrid Perovskites

Presentations

• A Theoretical Study of Structure Property Relations in Photovoltaic Perovskites

  ORAL

  March 2, 2020, 2:30 PM – March 2, 2020, 2:42 PM

  Presenters

  • Jordan Cowell

    • Materials for Energy and Electronics, University of Kent

  Authors

  • Jordan Cowell

    • Materials for Energy and Electronics, University of Kent

  • Nicholas C. Bristowe

    • School of Physical Sciences, University of Kent
    • Physical Sciences, Univ of Kent
    • Materials for Energy and Electronics, University of Kent

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• Improved Accuracy Tight Binding Model for Finite Temperature Electronic Structure Dynamics in Methyl Ammonium Lead Iodide (MAPbI3)

  ORAL

  March 2, 2020, 2:42 PM – March 2, 2020, 2:54 PM

  Presenters

  • David Abramovitch

    • University of California, Berkeley
    • Department of Physics, University of California, Berkeley

  Authors

  • David Abramovitch

    • University of California, Berkeley
    • Department of Physics, University of California, Berkeley

  • Liang Tan

    • Molecular Foundry, Lawrence Berkeley National Laboratory
    • Lawrence Berkeley National Laboratory
    • Molecular Foundry, Lawrence Berkeley National Lab

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• Materials Property Database for Hybrid Organic-Inorganic Perovskites and Application to Stability and Electronic Structure of (PEA)₂PbI₄

  ORAL

  March 2, 2020, 2:54 PM – March 2, 2020, 3:06 PM

  Presenters

  • Xixi Qin

    • Duke University

  Authors

  • Xixi Qin

    • Duke University

  • Xiaochen Du

    • Duke University

  • Svenja Janke

    • Mechanical Engineering and Material Sciences, Duke University
    • Duke University

  • Raul Laasner

    • Duke University

  • Tianyang Li

    • Duke University

  • Manoj Kumar Jana

    • Duke University

  • Connor Clayton

    • Carnegie Mellon University

  • Chi Liu

    • Duke University

  • Sampreeti Bhattacharya

    • Univ of NC - Chapel Hill
    • University of North Carolina at Chapel Hill

  • Juliana Mendes

    • North Carolina State University

  • Jun Hu

    • University of North Carolina at Chapel Hill

  • Dovletgeldi Seyitliyev

    • North Carolina State University

  • Ruyi Song

    • Duke University

  • Matti Ropo

    • University of Turku

  • Franky So

    • North Carolina State University

  • Kenan Gundogdu

    • North Carolina State University

  • Wei You

    • Department of Chemistry, University of North Carolina at Chapel Hill
    • University of North Carolina at Chapel Hill

  • Yosuke Kanai

    • Univ of NC - Chapel Hill
    • Department of Chemistry, University of North Carolina at Chapel Hill
    • University of North Carolina at Chapel Hill

  • David B. Mitzi

    • Duke University

  • Volker Blum

    • Department of Mechanical Engineering and Materials Science, Duke University
    • Duke University
    • Mechanical Engineering and Material Sciences; Chemistry, Duke University

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• First-principles Study of Water Insertion Process on MAPbI₃Surface

  ORAL

  March 2, 2020, 3:06 PM – March 2, 2020, 3:18 PM

  Presenters

  • Md. Abdullah Asad

    • Okayama Univ

  Authors

  • Md. Abdullah Asad

    • Okayama Univ

  • Masaki Hada

    • Tsukuba Research Center for Interdisciplinary Materials Science, University of Tsukuba

  • Kyosuke Sato

    • Graduate School of Natural Science and Technology, Okayama University
    • Okayama Univ

  • Yoichi Hasegawa

    • Okayama Univ

  • Ryota Nagaoka

    • Okayama Univ

  • Ryuji Mishima

    • Okayama Univ

  • Takeshi Nishikawa

    • Okayama Univ

  • Yoshifumi Yamashita

    • Okayama Univ

  • Yasuhiko Hayashi

    • Okayama Univ

  • Kenji Tsuruta

    • Graduate School of Natural Science and Technology, Okayama University
    • Okayama Univ

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• Theory of Layer Edge States in 2D Halide-Perovskites

  ORAL

  March 2, 2020, 3:18 PM – March 2, 2020, 3:30 PM

  Presenters

  • Jisook Hong

    • Lawrence Berkeley National Laboratory

  Authors

  • Jisook Hong

    • Lawrence Berkeley National Laboratory

  • David Prendergast

    • Lawrence Berkeley National Laboratory
    • Lawrence Berkeley Nationa Laboratory
    • Molecular Foundry, Lawrence Berkeley National Laboratory

  • Liang Tan

    • Molecular Foundry, Lawrence Berkeley National Laboratory
    • Lawrence Berkeley National Laboratory
    • Molecular Foundry, Lawrence Berkeley National Lab

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• Calculating band gap distributions of halide perovskites with a first-principles tight-binding approach

  ORAL

  March 2, 2020, 3:30 PM – March 2, 2020, 3:42 PM

  Presenters

  • Maximilian Schilcher

    • Department of Physics, Technical University of Munich

  Authors

  • Maximilian Schilcher

    • Department of Physics, Technical University of Munich

  • Matthew Z. Mayers

    • Department of Chemistry, Columbia University

  • Liang Tan

    • Molecular Foundry, Lawrence Berkeley National Laboratory
    • Lawrence Berkeley National Laboratory
    • Molecular Foundry, Lawrence Berkeley National Lab

  • David Reichman

    • Columbia University
    • Department of Chemistry, Columbia University

  • David Alexander Egger

    • Department of Physics, TU Munich
    • Department of Physics, Technical University of Munich

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• Calculations on shallow defect levels in CsPbBr₃

  ORAL

  March 2, 2020, 3:42 PM – March 2, 2020, 3:54 PM

  Presenters

  • Jun Kang

    • Beijing Computational Science Res Ctr

  Authors

  • Jun Kang

    • Beijing Computational Science Res Ctr

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• Structural and transport studies from air-stable hybrid perovskite thin films

  ORAL

  March 2, 2020, 3:54 PM – March 2, 2020, 4:06 PM

  Presenters

  • Randy Burns

    • Department of Physics and Astronomy, University of Missouri - Columbia

  Authors

  • Randy Burns

    • Department of Physics and Astronomy, University of Missouri - Columbia

  • Siphelo Ngqoloda

    • Department of Physics, University of Western Cape

  • Christopher Arendse

    • Department of Physics, University of Western Cape

  • Theophillus Muller

    • Department of Physics, University of Western Cape

  • Sorb Yesudhas

    • Department of Physics and Astronomy, University of Missouri - Columbia
    • Department of Physics and Astronomy, University of Missouri, Columbia, Missouri 65211, USA

  • Deepak K Singh

    • Univ of Missouri - Columbia
    • Department of Physics and Astronomy, University of Missouri - Columbia

  • Suchismita Guha

    • Univ of Missouri - Columbia
    • Physics and Astronomy, University of Missouri-Columbia
    • Department of Physics and Astronomy, University of Missouri, Columbia, MO, USA
    • Department of Physics and Astronomy, University of Missouri - Columbia
    • Department of Physics and Astronomy, University of Missouri, Columbia, Missouri 65211, USA

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• Frenkel-Holstein Hamiltonian Applied to Quaterthiophene-based 2D Hybrid Organic-Inorganic Perovskites

  ORAL

  March 2, 2020, 4:06 PM – March 2, 2020, 4:18 PM

  Presenters

  • Svenja Janke

    • Mechanical Engineering and Material Sciences, Duke University
    • Duke University

  Authors

  • Svenja Janke

    • Mechanical Engineering and Material Sciences, Duke University
    • Duke University

  • Mohammad B. Qarai

    • Chemistry, Temple University

  • Volker Blum

    • Department of Mechanical Engineering and Materials Science, Duke University
    • Duke University
    • Mechanical Engineering and Material Sciences; Chemistry, Duke University

  • Frank Spano

    • Temple University
    • Chemistry, Temple University

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• Tunable Electronic Structure of 2D Hybrid Organic-Inorganic Perovskites from a First Principles Approach

  Invited

  March 2, 2020, 4:18 PM – March 2, 2020, 4:54 PM

  Presenters

  • Volker Blum

    • Department of Mechanical Engineering and Materials Science, Duke University
    • Duke University
    • Mechanical Engineering and Material Sciences; Chemistry, Duke University

  Authors

  • Volker Blum

    • Department of Mechanical Engineering and Materials Science, Duke University
    • Duke University
    • Mechanical Engineering and Material Sciences; Chemistry, Duke University

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• Compounds with high macroscopically- averaged symmetries and low local symmetries: The consequence of lone-pair nematicity on electronic properties

  ORAL

  March 2, 2020, 4:54 PM – March 2, 2020, 5:06 PM

  Presenters

  • Xingang Zhao

    • University of Colorado Boulder
    • University of Colorado, Boulder

  Authors

  • Xingang Zhao

    • University of Colorado Boulder
    • University of Colorado, Boulder

  • Zhi Wang

    • University of Colorado, Boulder
    • university of colorado

  • Alex Zunger

    • University of Colorado, Boulder
    • University of Colorado Boulder
    • university of colorado

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• Ligand Design Rules for Improving 2-D Organic-Inorganic Hybrid Halide Perovskite Moisture Stability

  ORAL

  March 2, 2020, 5:06 PM – March 2, 2020, 5:18 PM

  Presenters

  • Stephen Shiring

    • Purdue Univ

  Authors

  • Stephen Shiring

    • Purdue Univ

  • Brett Savoie

    • Purdue Univ

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• Interfacial Electromechanics Predict Phase Behavior of 2D Hybrid Halide Perovskites

  ORAL

  March 2, 2020, 5:18 PM – March 2, 2020, 5:30 PM

  Presenters

  • Chris Price

    • University of Pennsylvania

  Authors

  • Chris Price

    • University of Pennsylvania

  • Jean-Christophe Blancon

    • Rice Univ
    • Chemical and Biomolecular Engineering, Rice Univ
    • Chemical and Biomolecular Engineering, Rice University

  • Aditya Mohite

    • Rice Univ
    • Chemical and Biomolecular Engineering, Rice Univ
    • Chemical and Biomolecular Engineering, Rice University

  • Vivek Shenoy

    • University of Pennsylvania

  View abstract →