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

Rangel, Tonatiuh; Fregoso, Benjamin M.; Mendoza, Bernardo S.; Morimoto, Takahiro; Moore, Joel E.; Neaton, Jeffrey B.

doi:10.1103/PhysRevLett.119.067402

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

Journal Article · Tue Aug 08 00:00:00 EDT 2017 · Physical Review Letters

DOI:https://doi.org/10.1103/PhysRevLett.119.067402· OSTI ID:1544377

Rangel, Tonatiuh ^[1]; Fregoso, Benjamin M. ^[2]; Mendoza, Bernardo S. ^[3]; Morimoto, Takahiro ^[4]; Moore, Joel E. ^[4]; Neaton, Jeffrey B. ^[5]

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of California, Berkeley, CA (United States)
Univ. of California, Berkeley, CA (United States); Kent State Univ., OH (United States)
Centro de Investigaciones en Óptica, León (Mexico)
Univ. of California, Berkeley, CA (United States)
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)

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

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Research Organization:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1544377

Alternate ID(s):: OSTI ID: 1374455

Journal Information:: Physical Review Letters, Vol. 119, Issue 6; ISSN 0031-9007

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 133 works

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