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

Abstract

Here, 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); Univ. of California, Berkeley, CA (United States)
  2. Univ. of California, Berkeley, CA (United States); Kent State Univ., OH (United States)
  3. Centro de Investigaciones en Óptica, León (Mexico)
  4. Univ. of California, Berkeley, CA (United States)
  5. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of California, Berkeley, CA (United States); Kavli Energy Nanosciences Inst. at Berkeley, CA (United States)
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division
OSTI Identifier:
1544377
Alternate Identifier(s):
OSTI ID: 1374455
Grant/Contract Number:  
AC02-05CH11231
Resource Type:
Accepted Manuscript
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
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

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. https://www.osti.gov/servlets/purl/1544377.
@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 = {Here, 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},
number = 6,
volume = 119,
place = {United States},
year = {2017},
month = {8}
}

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Cited by: 18 works
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