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  First-principles calculation of shift current in chalcopyrite semiconductor ZnSnP2

Sadhukhan, B., Zhang, Y., Ray, R., & van den Brink, J. (2020). First-principles calculation of shift current in chalcopyrite semiconductor ZnSnP2. Physical Review Materials, 4(6): 064602, pp. 1-8. doi:10.1103/PhysRevMaterials.4.064602.

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Genre: Journal Article

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 Creators:
Sadhukhan, Banasree1, Author
Zhang, Yang2, Author              
Ray, Rajyavardhan1, Author
van den Brink, Jeroen1, Author
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1External Organizations, ou_persistent22              
2Inorganic Chemistry, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863425              

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 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: photoexcited 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 ZnSnP2, which lacks inversion symmetry, and calculate the shift-current conductivity. We find that the magnitude of the shift current is comparable to the 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-3p and Sn-5p orbitals, is several eV above the band gap.

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Language(s): eng - English
 Dates: 2020-06-022020-06-02
 Publication Status: Published in print
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Title: Physical Review Materials
  Abbreviation : Phys. Rev. Mat.
Source Genre: Journal
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Publ. Info: College Park, MD : American Physical Society
Pages: - Volume / Issue: 4 (6) Sequence Number: 064602 Start / End Page: 1 - 8 Identifier: ISSN: 2475-9953
CoNE: https://pure.mpg.de/cone/journals/resource/2475-9953