Peculiar band geometry induced giant shift current in ferroelectric SnTe monolayer

TL;DR

This paper demonstrates that the peculiar band geometry in ferroelectric SnTe monolayer induces a giant shift current with a remarkably high Glass coefficient, highlighting the importance of band geometry in photovoltaic effects.

Contribution

The study reveals that nontrivial band geometries near valley points cause giant shift current conductivities and Glass coefficients in ferroelectric SnTe monolayer, a novel insight into band geometry effects.

Findings

Giant shift-current conductivity near valley points.

Glass coefficient is four orders of magnitude larger than BaTiO3.

Band geometry near valley points causes divergence in shift-vector.

Abstract

The bulk photovoltaic effect (BPVE) refers to the phenomenon of generating photocurrent or photovoltage in homogeneous noncentrosymmetric materials under illumination, and the intrinsic contribution to the BPVE is known as the shift current effect. We calculate the shift current conductivities of the ferroelectric SnTe monolayer using first-principles methods. We find that the monolayer SnTe has giant shift-current conductivity near the valley points. More remarkably, the linear optical absorption coefficient at this energy is very small, and therefore leads to an enormous Glass coefficient that is four orders of magnitude larger than that of BaTiO$_3$. The unusual shift-current effects are further investigated using a three-band model. We find that the giant shift current conductivities and Glass coefficient are induced by the nontrivial energy band geometries near the valley points, where the shift-vector diverges. This is a prominent example that the band geometry can play essential roles in the fundamental properties of solids.