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First-principles calculation of shift current in chalcopyrite semiconductor ZnSnP2

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The bulk photovoltaic effect generates intrinsic photocurrents in materials without inversion symmetry. Shift current is one of the bulk photovoltaic phenomena related to the Berry phase of the constituting electronic… Click to show full abstract

The bulk photovoltaic effect generates intrinsic photocurrents in materials without inversion symmetry. Shift current is one of the bulk photovoltaic phenomena related to the Berry phase of the constituting electronic bands: photo-excited carriers coherently shift in real space due to the difference in the Berry connection between the valence and conduction bands. Ferroelectric semiconductors and Weyl semimetals are known to exhibit such nonlinear optical phenomena. Here we consider the chalcopyrite semiconductor ZnSnP$_2$ which lacks inversion symmetry and calculate the shift current conductivity. We find that the magnitude of the shift current is comparable to recently measured values on other ferroelectric semiconductors and an order of magnitude larger than bismuth ferrite. The peak response for both optical and shift current conductivity, which mainly comes from P-3$p$ and Sn-5$p$ orbitals, is several eV above the band gap.

Keywords: principles calculation; chalcopyrite semiconductor; shift current; first principles

Journal Title: Physical Review Materials
Year Published: 2020

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