Electronic Trends in Oligothiophene Based Layered Lead Halide Perovskites

ORAL

Abstract

We investigate and analyze electronic trends in aminoethyl-oligothiophene (AEnT, n=1-5) based lead halide (PbX$_4$, X=Cl, Br, I) layered perovskites using hybrid density functional theory including spin orbit coupling. Analysis in terms of band edges (PRL 121, 146401 (2018)) demonstrates that one can understand these materials as quantum wells of four different subtypes (called type Ia, type Ib, type IIa, type IIb), depending on whether the organic or the inorganic component contributes the frontier orbitals. We provide a detailed analysis of the electronic properties of the full group in terms of frontier orbitals, densities of states, band curvatures and other key electronic characteristics of interest for the selection of semiconductor materials.

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Presenters

  • Chi Liu

    Duke University, Mechanical Engineering and Materials Science, Duke University

Authors

  • Chi Liu

    Duke University, Mechanical Engineering and Materials Science, Duke University

  • William P Huhn

    Duke University, Department of Mechanical Engineering and Materials Science, Duke University

  • Ke-Zhao Du

    Duke University

  • Alvaro Vazquez-Mayagoitia

    Argonne National Lab, Argonne Leadership Computing Facility, Argonne National Laboratory, Argonne National Labs

  • David Dirkes

    University of North Carolina, Chapel Hill

  • Wei You

    University of North Carolina, Chapel Hill, chemistry, university of north carolina at chapel hill

  • Yosuke Kanai

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

  • David B Mitzi

    Duke University, Mechanical Engineering & Materials Science, Duke University, Mechanical Engineering and Materials Science, Duke University

  • Volker Blum

    Duke University, Mechanical Engineering & Materials Science, Duke University, Mechanical Engineering and Materials Science, Duke University, Department of Mechanical Engineering and Materials Science, Duke University