Theory and Simulation of Halide Perovskites

Presentations

• Beyond Lead: Diving into Mechanical Stability, Electronic, Optical and Photocatalytic Properties of CsBX₃ (B=Sn, Ge;and X = Cl, Br, I) ) by DFT Investigation for Next-Gen Optoelectronics

  ORAL · Invited

  March 5, 2024, 9:00 AM – March 5, 2024, 9:36 AM

  Presenters

  • Mahbuba Aktary

    King Fahd University of Petroleum and Minerals

  Authors

  • Mahbuba Aktary

    King Fahd University of Petroleum and Minerals

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• Structure Directing Role of Non-Primary Ammonium Cations in Two-Dimensional Hybrid Perovskites

  ORAL

  March 5, 2024, 9:36 AM – March 5, 2024, 9:48 AM

  Presenters

  • Rayan Chakraborty

    Duke University

  Authors

  • Rayan Chakraborty

    Duke University

  • David B Mitzi

    Duke University

  • Volker Blum

    Duke University

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• Lone-Pair Stereochemistry Induces Ferroelectric Distortion and the Rashba Effect in Inorganic Halide Perovskites

  ORAL

  March 5, 2024, 9:48 AM – March 5, 2024, 10:00 AM

  Publication: M. W. Swift and J. L. Lyons, Lone-Pair Stereochemistry Induces Ferroelectric Distortion and the Rashba Effect in Inorganic Halide Perovskites, Chem. Mater. (accepted) 2023. arXiv:2308.02481 [cond-mat.mtrl-sci]

  Presenters

  • Michael W Swift

    US Naval Research Laboratory

  Authors

  • Michael W Swift

    US Naval Research Laboratory

  • John L Lyons

    United States Naval Research Laboratory

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• Simulation of Vapor Transport Deposition for Metal-Halide Perovskite Thin Films

  ORAL

  March 5, 2024, 10:00 AM – March 5, 2024, 10:12 AM

  Presenters

  • Wan-Ju Hsu

    University of Minnesota

  Authors

  • Wan-Ju Hsu

    University of Minnesota

  • Emma C Pettit

    University of Minnesota

  • Ella L Wassweiler

    Massachusetts Institute of Technology

  • Vladimir Bulović

    MIT, Massachusetts Institute of Technology

  • Russell J Holmes

    University of Minnesota, University of Minnesota Twin Cites CEMS Department

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• Structural Phases of CsPbBr₃ Under Varying P and T: Impact on Stability and Electronic Properties

  ORAL

  March 5, 2024, 10:12 AM – March 5, 2024, 10:24 AM

  Presenters

  • Sizhan Liu

    New Jersey Inst of Tech

  Authors

  • Sizhan Liu

    New Jersey Inst of Tech

  • Sandun Amarasinghe

    New Jersey Institute of Technology

  • M Li

    New Jersey Institute of Technology

  • Stella Chariton

    University of Chicago

  • Vitali Prakapenka

    University of Chicago

  • Zhenxian Liu

    UIC, University of Illinois at Chicago

  • Tieyan Chang

    University of Illinois at Chicago

  • Yu-Sheng Chen

    University of Illinois at Chicago

  • Sanjit Ghose

    Brookhaven National Laboratory

  • Yong Yang

    San Diego State University

  • Joshua A Young

    New Jersey Inst of Tech

  • Trevor A Tyson

    New Jersey Inst. of Tech.

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• Photoinduced Frenkel Pair Formation Drive Phase-Segregation in Halide Perovskite Alloys

  ORAL

  March 5, 2024, 10:24 AM – March 5, 2024, 10:36 AM

  Publication: F.P. Sabino et al. Adv. Energy Mater. 2023, 2301539.

  Presenters

  • Fernando P Sabino

    University of São Paulo

  Authors

  • Fernando P Sabino

    University of São Paulo

  • Gustavo M. Dalpian

    University of São Paulo

  • Alex Zunger

    University of Colorado, Boulder

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• First-principles Study of Self-trapped Exciton Formation in Double Perovskites using Excited State Forces

  ORAL

  March 5, 2024, 10:36 AM – March 5, 2024, 10:48 AM

  Presenters

  • Srikrishnaa Vadivel

    Yale University

  Authors

  • Srikrishnaa Vadivel

    Yale University

  • Diana Y Qiu

    Yale University

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• Mechanism of circular dichroism in chiral 2D halide perovskites

  ORAL · Invited

  March 5, 2024, 10:48 AM – March 5, 2024, 11:24 AM

  Presenters

  • Peter C Sercel

    Center for Hybrid Organic Inorganic Semiconductors for Energy

  Authors

  • Peter C Sercel

    Center for Hybrid Organic Inorganic Semiconductors for Energy

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• Role of iodine vacancies in nonradiative recombination in halide perovskites

  ORAL

  March 5, 2024, 11:24 AM – March 5, 2024, 11:36 AM

  Presenters

  • Chris G Van de Walle

    University of California, Santa Barbara

  Authors

  • Chris G Van de Walle

    University of California, Santa Barbara

  • Jingda Zhang

    National University of Singapore

  • Xie Zhang

    Beijing Computational Science Res Ctr

  • Mark E Turiansky

    University of California, Santa Barbara

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• First-principles study of defect properties in Sn-based perovskites

  ORAL

  March 5, 2024, 11:36 AM – March 5, 2024, 11:48 AM

  Presenters

  • Mengen Wang

    State University of New York at Binghamton

  Authors

  • Mengen Wang

    State University of New York at Binghamton

  • Chadawan Khamdang

    State University of New York at Binghamton

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• Surface Purification and Compensation of I Interstitial in Quasi-2D CsPbI₃

  ORAL

  March 5, 2024, 11:48 AM – March 5, 2024, 12:00 PM

  Presenters

  • Shengyuan Wang

    Chinese University of Hong Kong

  Authors

  • Shengyuan Wang

    Chinese University of Hong Kong

  • Junyi Zhu

    Chinese University of Hong Kong

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