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

Large Bulk Photovoltaic Effect and Spontaneous Polarization of Single-Layer Monochalcogenides 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 http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Physical Review Letters American Physical Society (APS)

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

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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
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Publisher
The American Physical Society
Copyright
Copyright © © 2017 American Physical Society
ISSN
0031-9007
eISSN
1079-7114
D.O.I.
10.1103/PhysRevLett.119.067402
Publisher site
See Article on Publisher Site

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

Journal

Physical Review LettersAmerican Physical Society (APS)

Published: Aug 11, 2017

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