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.

*This work was financially supported by the NSF under Awards No. DMR-1729297 and No. DMR-1728921, as well as through the Research Triangle MRSEC (DMR-11- 21107). Computer time was provided by the Innovative and Novel Computational Impact on Theory and Experiment (INCITE) program and the Theta Early Science Program (ESP). This research used resources of the Argonne Leadership Computing Facility (ALCF), which is a DOE Office of Science User Facility supported under Contract No. DE-AC02-06CH11357.

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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