Band structure investigations of SnZrCh$_{3}$ (Ch=S and Se) by DFT and XPS

ORAL

Abstract

SnZrS$_{3}$, a p-type semiconductor with a measured band gap of 1.5 eV, is a possible material for a solar cell absorber layer. We report the theoretical investigations into this layered compound structure. Preliminary results show that SnZrS$_{3}$ is p-type semiconductor with an estimated indirect band gap of 0.73eV. The valence band is constructed from sulfur p and tin s-orbitals. Theoretical results are compared to x-ray photoelectron spectroscopy measurements. Correlations to the binary compounds ZrCh$_{2}$ and SnCh will be made and the effects of $p$-type and $n-$type doping in SnZrCh$_{3}$ (Ch= S, Se) will be discussed.

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Authors

  • Annette Richard

    Department of Chemistry, Oregon State University

  • Daniel Harada

    Department of Physics, Oregon State University, Corvallis, OR 97331, Department of Physics, Oregon State University

  • Andriy Zakutayev

    Department of Physics, Oregon State University, Oregon State University, Department of Physics, Oregon State University, USA

  • Robert Kykyneshi

    Department of Physics, Oregon State University

  • Janet Tate

    Department of Physics, Oregon State University

  • Andreas Klein

    Division of Surface Science, Darmstadt University of Technology, Division of Surface Science, Darmstadt University of Technology, Germany