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The rectified bulk photovoltaic effect (BPVE) in noncentrosymmetricsemiconductors, also called shift current, is considered promising foroptooelectronic devices, tetrahertz emission and possibly solar energyharvesting. A clear understanding of the shift current mechanism and search formaterials with large shift current is, therefore, of immense interest. $ABC$semiconductors LiZn$X$ ($X$ = N, P, As and Sb) can be stabilized in cubic aswell as hexagonal morphologies lacking inversion symmetry -- an ideal platformto investigate the significant contributing factors to shift current, such asthe role of structure and the chemical species. Using density-functionalcalculations properly accounting for the electronic bandgaps, the shift currentconductivities in LiZn$X$ ($X$ = P, As, Sb) are found to be approximately anorder of magnitude larger than the well-known counterparts and peak. 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 highest predicted values in literature. Our comparative analysisreveals a quantitative relationship between the shift current response and theelectronic polarization. These findings not only posit Li-Zn-based $ABC$semiconductors as viable material candidates for potential applications, butalso elucidates key aspects of the structure-BPVE relationship.

Large shift current in cubic and hexagonal LiZn$X$ semiconductors