Shift current response in elemental two-dimensional ferroelectrics

A bulk material without inversion symmetry can generate a direct current under illumination. This interface-free current generation mechanism, referred to as the bulk photovoltaic effect (BPVE), does not rely on p - n junctions. Here, we explore the shift current generation, a major mechanism respon...

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Bibliographic Details
Published in:npj computational materials Vol. 9; no. 1; pp. 67 - 11
Main Authors: Qian, Zhuang, Zhou, Jian, Wang, Hua, Liu, Shi
Format: Journal Article
Language:English
Published: London Nature Publishing Group UK 27.04.2023
Nature Publishing Group
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Subjects:
639/301/119/996
639/624/400/385
Antimony
Approximation
Bismuth
Bloch waves
Characterization and Evaluation of Materials
Chemistry and Materials Science
Computational Intelligence
Density functional theory
Direct current
Electric fields
Ferroelectric materials
Ferroelectricity
Ferroelectrics
Frequency dependence
Laboratories
Materials Science
Mathematical analysis
Mathematical and Computational Engineering
Mathematical and Computational Physics
Mathematical Modeling and Industrial Mathematics
P-n junctions
Phosphorene
Photovoltaic cells
Photovoltaic effect
Spin-orbit interactions
Symmetry
Theoretical
Two dimensional materials
Wave functions
ISSN:2057-3960, 2057-3960
Online Access:Get full text
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Summary:A bulk material without inversion symmetry can generate a direct current under illumination. This interface-free current generation mechanism, referred to as the bulk photovoltaic effect (BPVE), does not rely on p - n junctions. Here, we explore the shift current generation, a major mechanism responsible for the BPVE, in single-element two-dimensional (2D) ferroelectrics represented by phosphorene-like monolayers of As, Sb, and Bi. The strong covalency, small band gap, and large joint density of states afforded by these elemental 2D materials give rise to large shift currents, outperforming many state-of-the-art materials. We find that the shift current, due to its topological nature, depends sensitively on the details of the Bloch wave functions. It is crucial to consider the electronic exchange-correlation potential beyond the generalized gradient approximation as well as the spin-orbit interaction in density functional theory calculations to obtain reliable frequency-dependent shift current responses.
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ISSN:2057-3960
2057-3960
DOI:10.1038/s41524-023-01026-3