Computational study of doping the 2D hybrid perovskite phenethylammonium lead iodide with Bi

ORAL

Abstract

Control over carrier type, carrier concentration, and Fermi level are critical in semiconductor technology and typically accomplished by doping. We study Bi as a potential dopant of the paradigmatic layered (so-called 2D) hybrid organic-inorganic perovskite phenethylammonium lead iodide ((PEA)2PbI4 or "PEPI"). Total-energy calculations (density-functional theory using the van der Waals corrected PBE functional) show that Bi can be incorporated either as a substitutional defect (dopant) or in conjunction with charge-compensating Pb vacancies (non-doping), depending on the synthesis conditions of a PEPI crystal. Energy band structure calculations using spin-orbit coupled hybrid density functional theory for supercell sizes above 750 atoms show that the energy levels introduced by Bi defects are found below the conduction band levels in the gap in either case. We compare the results to experimental findings including optoelectronic properties and photoelectron spectroscopy.

*This work was funded by Center for Hybrid Organic Inorganic Semiconductors for Energy (CHOISE) an Energy Frontier Research Center funded by the Office of Basic Energy Sciences, Office of Science within the U.S. Department of Energy, as well as the NSF under Award Number 1709294.

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Presenters

  • Gabrielle Koknat

    • Mechanical Engineering and Materials Science, Duke University

Authors

  • Gabrielle Koknat

    • Mechanical Engineering and Materials Science, Duke University

  • Haipeng Lu

    • National Renewable Energy Laboratory

  • Yi Yao

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

  • Xixi Qin

    • Mechanical Engineering and Materials Science, Duke University

  • RUYI SONG

    • Chemistry, Duke University
    • Duke University

  • Tianyang Li

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

  • Ji Hao

    • National Renewable Energy Laboratory
    • Chemistry and Nanoscience Center, National Renewable Energy Laboratory

  • Glenn Teeter

    • National Renewable Energy Laboratory

  • David B. Mitzi

    • Chemistry and Mechanical Engineering and Materials Science, Duke University
    • Duke University

  • Matthew C Beard

    • National Renewable Energy Laboratory
    • Chemistry & nanoscience research, National Renewable Energy Laboratory (NREL), Golden, Colorado 80401, USA

  • Volker Blum

    • Chemistry and Mechanical Engineering and Materials Science, Duke University
    • Duke University
    • Duke University, USA