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What is origin of visible photoluminescence in the lead-free double-perovskite Cs<sub>2</sub>InAgCl<sub>6</sub>?

ORAL

Abstract

The halide double perovskite Cs2InAgCl6 was recently designed in silico and synthesized as a novel lead-free direct band gap semiconductor [G. Volonakis, et al., J. Phys. Chem. Lett. 8, 772 (2017)]. This perovskite exhibits a wide direct band gap above 3 eV, and also shows exceptional photoluminescence (PL) in visible range when doped with Na or Bi [J. Luo, et al., Nature 563, 541 (2018); F. Locardi, et al., ACS Energy Lett. 4, 8, 1976 (2019)]. This phenomenon has been exploited to successfully design stable white-light-emitting diode with PL quantum yield of more than 86 % [J. Luo, et al., Nature 563, 541 (2018); S. Li et al., ACS Appl. Mater. Interfaces 12, 46330 (2020)]. In this work we address the question of what is the underlying physical mechanism of the PL in Cs2InAgCl6. To this aim we perform calculations of band structures and optical spectra using hybrid functionals and the GW method, and we investigate the electronic properties of characteristics defects in relation to the observed PL signal.

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Presenters

  • Viet-Anh Ha

    Department of Physic, The University of Texas at Austin, Austin, Texas 78712, USA, Oden Institute for Computational Engineering and Sciences

Authors

  • Viet-Anh Ha

    Department of Physic, The University of Texas at Austin, Austin, Texas 78712, USA, Oden Institute for Computational Engineering and Sciences

  • Hyungjun Lee

    Department of Physic, The University of Texas at Austin, Austin, Texas 78712, USA, Oden Institute for Computational Engineering and Sciences

  • George Volonakis

    Univ Rennes, ENSCR, INSA Rennes, CNRS, UMR 6226, Rennes, France, Institut des Sciences Chimiques de Rennes

  • Feliciano Giustino

    Physics, University of Texas at Austin, University of Texas at Austin, Oden Institute for Computational Engineering and Sciences, University of Texas at Austin, Department of Physic, The University of Texas at Austin, Austin, Texas 78712, USA, Oden Institute for Computational Engineering and Sciences, Oden Institute, University of Texas at Austin, Department of Materials, University of Oxford, Department of Physics, University of Texas at Austin, ODEN Institute for Computational Engineering and Sciences, University of Texas at Austin