Correlation between electronic polarization and shift current in cubic and hexagonal semiconductors LiZn$X$ ($X$ = P, As, Sb)

Abstract

The rectified bulk photovoltaic effect (BPVE) in noncentrosymmetric semiconductors, also called shift current, is considered promising for optoelectronic devices, terahertz emission and possibly solar energy harvesting. A clear understanding of the shift current mechanism and search for materials with large shift current is, therefore, of immense interest. $ABC$ semiconductors LiZn$X$ ($X$ = N, P, As, and Sb) can be stabilized in cubic as well as hexagonal morphologies lacking inversion symmetry$-$an ideal platform to investigate the significant contributing factors to shift current, such as the role of structure and chemical species. Using density-functional calculations properly accounting for the electronic bandgaps, the shift current conductivities in LiZn$X$ ($X$ = P, As, Sb) are found to be approximately an order of magnitude larger than the well-known counterparts and peak close to the maximum solar radiation intensity. Notably, hexagonal LiZnSb shows a peak shift current conductivity of $\sim -75\mu$A/V${}^2$ and Glass coefficient of $-20$ $\times$ 10${}^{-8}$ cm/V, comparable to the highest predicted values in literature. Our comparative analysis reveals a quantitative relationship between the shift current response and the electronic polarization. These findings not only posit Li-Zn-based $ABC$ semiconductors as viable material candidates for potential applications but also elucidates key aspects of the structure-BPVE relationship.

References in corpus (25)

• Berry Phase Effects on Electronic Properties
• Wannier90: A Tool for Obtaining Maximally-Localised Wannier Functions
• Quantum nonlinear Hall effect induced by Berry curvature dipole in time-reversal invariant materials
• First principles calculations of the Shift Current Bulk Photovoltaic Effect in Ferroelectrics
• Topological nature of nonlinear optical effects in solids
• Colossal Bulk Photovoltaic Effect in a Weyl Semimetal
• Design principles for shift current photovoltaics
• Half-Heusler semiconductors as piezoelectrics
• Diagrammatic approach to nonlinear optical response with application to Weyl semimetals
• Ab initio calculation of the shift photocurrent by Wannier interpolation
• Hexagonal $ABC$ as semiconducting ferroelectrics
• Spectral dynamics of topological shift-current in ferroelectric semiconductor SbSI
• Quantum Nonlinear Ferroic Optical Hall Effect
• Quantitative relationship between polarization differences and the zone-averaged shift photocurrent
• Nonlinear Hall Acceleration and the Quantum Rectification Sum Rule
• Hyperferroelectrics: proper ferroelectrics with persistent polarization
• Pure Bulk Orbital and Spin Photocurrent in Two-Dimensional Ferroelectric Materials
• First-Principles Calculation of the Bulk Photovoltaic Effect in the Polar Compounds LiAsS${}_{\text{2}}$, LiAsSe${}_{\text{2}}$, and NaAsSe${}_{\text{2}}$
• Bulk photovoltaic effect in BaTiO${}_3$-based ferroelectric oxides: An experimental and theoretical study
• Strong bulk photovoltaic effect in chiral crystal in the visible spectrum
• Dirac semimetal phase in the hexagonal LiZnBi
• On the energy conversion efficiency of the bulk photovoltaic effect
• First principles calculation of shift current in chalcopyrite semiconductor ZnSnP${}_2$
• Directional shift current in mirror-symmetric BC${}_2$N
• The Berry Phase Rectification Tensor and The Solar Rectification Vector

Cited by in corpus (1)

• Dielectric softening in the halide double perovskites $A_2$Au${}_2{X}_6$ ($A$: Cs, Rb; $X$: Cl, Br, I) via a strain-mediated pseudotriggered mechanism