First principles study of transition metal (TM=Pb, Cu) oxides/sulfides

ORAL

Abstract

Earth-abundant transition meal oxides/sulfides have inspired special research attention recently due to their potential applications in solar cells. A clear understanding of the fundamental properties of these materials, especially the electronic properties and their tunability via chemical doping, are critically important towards the applications. In this presentation, we report first principles density-functional theory (DFT) study on the electronic structures of Pb and Cu oxides/sulfides and their oxysulfides compositions. The band structure and bandgap can be systematically tuned by increasing S component in the metal oxides. For example, the DFT predicted bandgap for PbO is 1.72 eV. While the bandgaps for PbO$_{0.937}$ S$_{0.063}$, PbO$_{0.875}$S$_{0.125}$, and PbO$_{0.75}$S$_{0.25}$ are 1.64 eV, 1.43 eV, and 0.79 eV, respectively. For Cu2O, the standard DFT seriously underestimates the bandgap to be 0.49 eV, compared to the experimental value of 2.17 eV. Two methods, DFT+U and hybrid functional (HSE06), were implemented to overcome this problem. Our results showed that DFT+U method fails and the bandgap doesn't further open up by providing a U potential. The hybrid functional predicts the bandgap to be 2.00 eV, which is in a good agreement with the experimental value.

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Authors

  • Sean Caudle

    Arizona State University

  • Norm Buchanan

    Brigham Young University, Stanford University, University of Central Florida, NCAR/High Altitude Observatory, Arizona Vitro-retinal consultants, University of Michigan, Arizona State University, University of Denver, Arizona State University Dept of Physics, Arizona State University Dept of Chemistry and Biochemistry, LASP, University of Colorado Boulder, Center for Atmospheric and Space Science, Utah State University, Dixie State College, Utah, USU Materials Physics Group, UVU Physics Department, Box Elder Innovations, Space Telescope Science Institute, Northern Kentucky University, Retired, Utah Valley University, Univ. of California, Los Angelos, Colorado State University, St. Petersburg Electro-technical University, Universidad Nacional Aut\'onoma de M\'exico, New Mexico State University, University of New Mexico, University of Wurtzberg, Theoretical Division, Los Alamos National Laboratory, National High Magnetic Field Laboratory, LANL, UCLA, Max-planck-Institut f\"{u}r Astronomie, W. M. Keck Observatory, University of Arizona, Nuclear Physics Group, Brigham Young University, GLOBALFOUNDRIES, IBM Systems and Technology Group, IBM Research Division, T.J. Watson Research Center, Sandia National Laboratory, NMSU, Military University of Technology, Warsaw, Poland, James Franck Institute and Department of Physics, University of Chicago, Department of Atmospheric Sciences, University of Washington, JISAO, University of Washington, New Mexico Institute of Mining and Technology, NorthWest Research Associates, University of Alaska, Fairbanks, Utah State University, New Mexico Tech, University of Cambridge, Los Alamos National Laboratory, RAPTOR Science, Institute of Space and Astronomical Science, Japanese Aerospace Exploration Agency, Weber State University, Department of Physics, New Mexico State University, BYU Physics, Physics Department, University of Arizona, ABQMR, University of Colorado at Boulder, SNL and CINT, Los Alamos National Lab, Center for Quantum Information and Control, University of Arizona, Center for Quantum Information and Control, University of New Mexico, University of Calgary, Colorado School of Mines

  • Xihong Peng

    Arizona State University