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Title: Large Bulk Photovoltaic Effect and Spontaneous Polarization of Single-Layer Monochalcogenides

Abstract

We use a first-principles density functional theory approach to calculate the shift current and linear absorption of uniformly illuminated single-layer Ge and Sn monochalcogenides. We predict strong absorption in the visible spectrum and a large effective three-dimensional shift current (∼100  μA/V2), larger than has been previously observed in other polar systems. Moreover, we show that the integral of the shift-current tensor is correlated to the large spontaneous effective three-dimensional electric polarization (∼1.9  C/m2). Our calculations indicate that the shift current will be largest in the visible spectrum, suggesting that these monochalcogenides may be promising for polar optoelectronic devices. A Rice-Mele tight-binding model is used to rationalize the shift-current response for these systems, and its dependence on polarization, in general terms with implications for other polar materials

Authors:
 [1];  [2];  [3];  [4];  [4];  [5]
  1. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Molecular Foundry; Univ. of California, Berkeley, CA (United States). Dept. of Physics
  2. Univ. of California, Berkeley, CA (United States). Dept. of Physics; Kent State Univ., Kent, OH (United States). Dept. of Physics
  3. Centro de Investigaciones en Optica, Guanajuato (Mexico)
  4. Univ. of California, Berkeley, CA (United States). Dept. of Physics
  5. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Molecular Foundry; Univ. of California, Berkeley, CA (United States). Dept. of Physics; Kavli Energy Nanosciences Inst. at Brerkeley, CA (United States)
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1544377
DOE Contract Number:  
AC02-05CH11231
Resource Type:
Journal Article
Journal Name:
Physical Review Letters
Additional Journal Information:
Journal Volume: 119; Journal Issue: 6; Journal ID: ISSN 0031-9007
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English

Citation Formats

Rangel, Tonatiuh, Fregoso, Benjamin M., Mendoza, Bernardo S., Morimoto, Takahiro, Moore, Joel E., and Neaton, Jeffrey B. Large Bulk Photovoltaic Effect and Spontaneous Polarization of Single-Layer Monochalcogenides. United States: N. p., 2017. Web. doi:10.1103/PhysRevLett.119.067402.
Rangel, Tonatiuh, Fregoso, Benjamin M., Mendoza, Bernardo S., Morimoto, Takahiro, Moore, Joel E., & Neaton, Jeffrey B. Large Bulk Photovoltaic Effect and Spontaneous Polarization of Single-Layer Monochalcogenides. United States. doi:10.1103/PhysRevLett.119.067402.
Rangel, Tonatiuh, Fregoso, Benjamin M., Mendoza, Bernardo S., Morimoto, Takahiro, Moore, Joel E., and Neaton, Jeffrey B. Tue . "Large Bulk Photovoltaic Effect and Spontaneous Polarization of Single-Layer Monochalcogenides". United States. doi:10.1103/PhysRevLett.119.067402.
@article{osti_1544377,
title = {Large Bulk Photovoltaic Effect and Spontaneous Polarization of Single-Layer Monochalcogenides},
author = {Rangel, Tonatiuh and Fregoso, Benjamin M. and Mendoza, Bernardo S. and Morimoto, Takahiro and Moore, Joel E. and Neaton, Jeffrey B.},
abstractNote = {We use a first-principles density functional theory approach to calculate the shift current and linear absorption of uniformly illuminated single-layer Ge and Sn monochalcogenides. We predict strong absorption in the visible spectrum and a large effective three-dimensional shift current (∼100  μA/V2), larger than has been previously observed in other polar systems. Moreover, we show that the integral of the shift-current tensor is correlated to the large spontaneous effective three-dimensional electric polarization (∼1.9  C/m2). Our calculations indicate that the shift current will be largest in the visible spectrum, suggesting that these monochalcogenides may be promising for polar optoelectronic devices. A Rice-Mele tight-binding model is used to rationalize the shift-current response for these systems, and its dependence on polarization, in general terms with implications for other polar materials},
doi = {10.1103/PhysRevLett.119.067402},
journal = {Physical Review Letters},
issn = {0031-9007},
number = 6,
volume = 119,
place = {United States},
year = {2017},
month = {8}
}

Works referenced in this record:

First Principles Calculation of the Shift Current Photovoltaic Effect in Ferroelectrics
journal, September 2012


Generalized Gradient Approximation Made Simple
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Extraordinary Sunlight Absorption and One Nanometer Thick Photovoltaics Using Two-Dimensional Monolayer Materials
journal, July 2013

  • Bernardi, Marco; Palummo, Maurizia; Grossman, Jeffrey C.
  • Nano Letters, Vol. 13, Issue 8, p. 3664-3670
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