Shift-current bulk photovoltaic effect influenced by quasiparticle and exciton

Fei, Ruixiang; Tan, Liang Z.; Rappe, Andrew M.

doi:10.1103/physrevb.101.045104

Title: Shift-current bulk photovoltaic effect influenced by quasiparticle and exciton

Abstract

We compute the shift-current bulk photovoltaic effect (BPVE) in bulk BaTiO₃ and two-dimensional monochalcogenide SnSe considering quasiparticle 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 reduces near the band edge due to exciton effects. We find the calculated magnitude of shift current in BaTiO₃ is only half of that obtained in experiments, indicating that mechanisms other than shift current can contribute to BPVE. Additionally, we reveal that the shift current near band gap has a very small change by exciton in two-dimensional SnSe, suggesting that thin film is a feasible way to reduce the exciton effect on the shift current. Furthermore, these results suggest that many-body corrections are important for accurate assessments of bulk photovoltaic materials and to understand the mechanisms behind the BPVE.

Authors:

^[1]; Tan, Liang Z. ^[2]; Rappe, Andrew M. ^[1]

Univ. of Pennsylvania, Philadelphia, PA (United States)
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

Publication Date:: Wed Jan 08 00:00:00 EST 2020

Research Org.:: Univ. of Pennsylvania, Philadelphia, PA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1867035

Grant/Contract Number:: FG02-07ER46431

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review. B

Additional Journal Information:: Journal Volume: 101; Journal Issue: 4; Journal ID: ISSN 2469-9950

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; Bulk photovoltaic effect; bpve; Shift current; Excitons; Nonlinear optics; Photovoltaic effect; Quasiparticles & collective excitations; 2-dimensional systems; 3-dimensional systems; Energy applications; Energy materials; Ferroelectrics; Band structure methods; Density functional theory; First-principles calculations; GW method; Perturbative methods

Citation Formats


                    Fei, Ruixiang, Tan, Liang Z., and Rappe, Andrew M. Shift-current bulk photovoltaic effect influenced by quasiparticle and exciton.  United States: N. p., 2020. 
Web.  doi:10.1103/physrevb.101.045104.

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                    Fei, Ruixiang, Tan, Liang Z., & Rappe, Andrew M. Shift-current bulk photovoltaic effect influenced by quasiparticle and exciton.  United States.  https://doi.org/10.1103/physrevb.101.045104

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                    Fei, Ruixiang, Tan, Liang Z., and Rappe, Andrew M. Wed .  
"Shift-current bulk photovoltaic effect influenced by quasiparticle and exciton".  United States.  https://doi.org/10.1103/physrevb.101.045104.  https://www.osti.gov/servlets/purl/1867035.

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@article{osti_1867035,

  title        = {Shift-current bulk photovoltaic effect influenced by quasiparticle and exciton},

  author       = {Fei, Ruixiang and Tan, Liang Z. and Rappe, Andrew M.},

  abstractNote = {We compute the shift-current bulk photovoltaic effect (BPVE) in bulk BaTiO3 and two-dimensional monochalcogenide SnSe considering quasiparticle 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 reduces near the band edge due to exciton effects. We find the calculated magnitude of shift current in BaTiO3 is only half of that obtained in experiments, indicating that mechanisms other than shift current can contribute to BPVE. Additionally, we reveal that the shift current near band gap has a very small change by exciton in two-dimensional SnSe, suggesting that thin film is a feasible way to reduce the exciton effect on the shift current. Furthermore, these results suggest that many-body corrections are important for accurate assessments of bulk photovoltaic materials and to understand the mechanisms behind the BPVE.},

  doi          = {10.1103/physrevb.101.045104},

  journal      = {Physical Review. B},

  number       = 4,

  volume       = 101,

  place        = {United States},

  year         = {Wed Jan 08 00:00:00 EST 2020},

  month        = {Wed Jan 08 00:00:00 EST 2020}

}

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Title: Shift-current bulk photovoltaic effect influenced by quasiparticle and exciton

Abstract

Citation Formats

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All-Electron GW Calculations of Silicon, Diamond, and Silicon Carbide journal, January 2010

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Structural parameters and electron difference density in BaTiO3
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The relation between shift and ballistic currents in the theory of photogalvanic effect
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Power conversion efficiency exceeding the Shockley–Queisser limit in a ferroelectric insulator
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Design principles for shift current photovoltaics
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High‐voltage bulk photovoltaic effect and the photorefractive process in LiNbO ₃
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Ab initio calculation of the shift photocurrent by Wannier interpolation
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