First-principles calculation of shift current in chalcopyrite semiconductor 
ZnSnP2

Sadhukhan, Banasree; Zhang, Yang; Ray, Rajyavardhan; van den Brink, Jeroen

doi:10.1103/PhysRevMaterials.4.064602

Item

ITEM ACTIONSEXPORT

Add to Basket

Local TagsRelease HistoryDetailsSummary

Released

Journal Article

First-principles calculation of shift current in chalcopyrite semiconductor ZnSnP₂

MPS-Authors

/persons/resource/persons203664

Zhang, Yang
Inorganic Chemistry, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

External Resource

No external resources are shared

Fulltext (restricted access)

There are currently no full texts shared for your IP range.

Fulltext (public)

There are no public fulltexts stored in PuRe

Supplementary Material (public)

There is no public supplementary material available

Citation

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.

Cite as: https://hdl.handle.net/21.11116/0000-0006-9815-7

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.