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/V^...

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Veröffentlicht in:Physical review letters 2017-08, Vol.119 (6), p.067402-067402, Article 067402
Hauptverfasser: Rangel, Tonatiuh, Fregoso, Benjamin M, Mendoza, Bernardo S, Morimoto, Takahiro, Moore, Joel E, Neaton, Jeffrey B
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Sprache:eng
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Zusammenfassung: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/V^{2}), 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/m^{2}). 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.
ISSN:0031-9007
1079-7114
DOI:10.1103/physrevlett.119.067402