Shift current bulk photovaltaic effect influenced by quasiparticle and exciton

ORAL

Abstract

We compute the shift current bulk photovoltaic effect (BPVE) in bulk BaTiO3 and two dimensional monochalcogenide SnSe considering quasi-particle corrections and exciton effects. We explore changes in shift current peak position and magnitude reduction due to band renormalization. For BaTiO3, we demonstrate that shift current is dramatically reduced near the band edge but enhanced at high energies due to exciton effect. Additionally, we reveal that the shift current is reduced in two dimensional monochalcogenide SnSe due to the enhancement of optical reflectivity from many-body corrections. Comparison of these results with experiments on BaTiO3 indicate that mechanisms other than shift current may be contributing to BPVE. These results suggest that many-body corrections are important for accurate assessments of bulk photovoltaic materials and to understand the mechanisms behind the BPVE.

*R. F. was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, under Grant No. DE-FG02-07ER46431. L. Z. T. was supported by the U.S. Office of Naval Research, under Grant No. N00014-17-1-2574. A. M. R. was supported by the National Science Foundation, under Grant No. CHE-1808202.The authors acknowledge computational support from the NERSC of the DOE.

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Presenters

  • Ruixiang Fei

    • Department of Chemistry, University of Pennsylvania
    • University of Pennsylvania

Authors

  • Ruixiang Fei

    • Department of Chemistry, University of Pennsylvania
    • University of Pennsylvania

  • Liang Tan

    • Department of Chemistry, University of Pennsylvania
    • Lawrence Berkeley National Laboratory
    • Molecular Foundry, Lawrence Berkeley National Laboratory
    • Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley

  • Andrew Rappe

    • University of Pennsylvania
    • Department of Chemistry, University of Pennsylvania
    • Chemistry, University of Pennsylvania