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Theory of Novel Phenomena in Halide Perovskites

INVITED · D43 · ID: 22037

Presentations

  • Chirality transfer, inversion symmetry breaking and spin-splitting in layered perovskites

    ORAL · Invited

    –

    Publication: [1] V. Blum, R. Gehrke, F. Hanke, P. Havu, V. Havu, X. Ren, K. Reuter and M. Scheffler, "Ab initio molecular simulations with numeric atom-centered orbitals," Computer Physics Communications 180, 2175-2196 (2009).<br>[2] William P. Huhn and Volker Blum, "One-hundred-three Compound Band Structure Benchmark of Post-Selfconsistent Spin-Orbit Coupling Treatments in Density-Functional Theory," Physical Review Materials 1, 033803 (2017).<br>[3] Manoj K. Jana, Ruyi Song, Yi Xie, Rundong Zhao, Peter C. Sercel, Volker Blum and David B. Mitzi, "Structural descriptor for enhanced spin-splitting in 2D hybrid perovskites," Nature Communications 12, 4982 (2021). <br>[4] Manoj K. Jana, Ruyi Song, Haoliang Liu, Dipak Rajkhanal, Svenja M. Janke, Chi Liu, Rundong Zhao, Z. Valy Vardeny, Volker Blum and David B. Mitzi, "Organic-to-inorganic structural chirality transfer in a 2D hybrid perovskite: Impact on Rashba-Dresselhaus spin-orbit coupling," Nature Communications 11, 4699 (2020).<br>[5] Rundong Zhao, Victor Wen-zhe Yu, Kimberly Zhang, Yunlong Xiao, Yong Zhang and Volker Blum, "Quasi-Four-Component Method with Numeric Atom-Centered Orbitals for Relativistic Density Functional Simulations of Molecules and Solids," Physical Review B 103, 255144 (2021).

    Presenters

    • Volker Blum

      Duke University

    Authors

    • Volker Blum

      Duke University

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  • Sources of nonradiative recombination in halide perovskites

    ORAL · Invited

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    Publication: [1] M. E. Turiansky et al., Comput. Phys. Commun. 267, 108056 (2021).<br>[2] E. Kioupakis et al., Phys. Rev. B 92, 035207 (2015).<br>[3] X. Zhang et al., Phys. Rev. B 101, 140101 (2020). <br>[4] X. Zhang et al., Cell Rep. Phys. Sci. 2, 100604 (2021).<br>[5] X. Zhang et al., Nat. Mater. 20, 971 (2021).<br>[6] X. Zhang et al., J. Mater. Chem. A 8, 12964 (2020).<br>[7] J.-X. Shen et al., Adv. Energy Mater. 8, 1801027 (2018).<br>[8] X. Zhang et al., Adv. Energy Mater. 10, 1902830 (2020).

    Presenters

    • Xie Zhang

      Beijing Computational Science Res Ctr

    Authors

    • Xie Zhang

      Beijing Computational Science Res Ctr

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  • Recent results on metal halide perovskites and their interfaces

    ORAL · Invited

    –

    Publication: [1] C. Katan et al., Quantum and dielectric Confinement Effects in Lower-Dimensional Hybrid Perovskite Semiconductors, Chem. Rev. 119, 3140 (2019) <br>[2] Traore et al., "Importance of Vacancies and Doping in Hole Transporting Nickel Oxide Interface with Halide Perovskites", ACS Appl. Mater. Interfaces 12, 6633 (2020)<br>[3] S. Sidhik et al., High-phase purity two-dimensional perovskites with 17.3% efficiency enabled by interface engineering of hole transport layer, Cell Reports Physical Science, 2, 100601 (2021)<br>[3] F. Lédée et al., Tetrazine molecules as efficient electronic diversion channel in 2D organic-inorganic perovskites, Mater. Horiz., 8, 1547 (2021)<br>[4] W. Li et al., Light-activated interlayer contraction in two-dimensional perovskites for high-efficiency solar cells, Nature Nanotechnology, 17, 45 (2022)<br>[5] B. Traore et al., A theoretical framework for microscopic surface and interface dipoles, work functions and valence band alignments in 2D and 3D halide perovskite heterostructures, ACS Energy Lett. 7, 349 (2022) <br>[6] B. Traore et al., Band gap and energy level alignment of 2D and 3D halide perovskites using DFT-1/2, Phys. Rev. Materials, 6, 014604 (2022)<br>

    Presenters

    • Claudine KATAN

      Univ Rennes, ENSCR, INSA Rennes, CNRS, ISCR

    Authors

    • Claudine KATAN

      Univ Rennes, ENSCR, INSA Rennes, CNRS, ISCR

    • Boubacar Traore

      1Univ Rennes, ENSCR, INSA Rennes, CNRS, ISCR; 2Univ Rennes, INSA Rennes, CNRS, Institut FOTON

    • Claudio Quarti

      Laboratory for Chemistry of Novel Materials, University of Mons

    • Junke Jiang

      1Univ Rennes, ENSCR, INSA Rennes, CNRS, ISCR

    • Laurent Pedesseau

      Univ Rennes, INSA Rennes, CNRS, Institut FOTON

    • Yorgos Volonakis

      Univ Rennes, ENSCR, INSA Rennes, CNRS, ISCR

    • Mikael Kepenekian

      Univ Rennes, ENSCR, INSA Rennes, CNRS, ISCR

    • Jacky Even

      Univ Rennes, INSA Rennes, CNRS, Institut FOTON

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  • Segregation and stabilization of lead halide perovskites

    ORAL · Invited

    –

    Publication: Z. Chen, G. Brocks, S. Tao, P. A. Bobbert, Unified theory for light-induced halide segregation in mixed halide perovskites, Nature Communications, 12, 2687(2021).

    Presenters

    • Shuxia Tao

      TU Eindhoven

    Authors

    • Shuxia Tao

      TU Eindhoven

    View abstract →