Bulk photovoltaic effect in ferroelectric and antiferroelectric phases of antimony sulphoiodide investigated by means of ab-initio simulations

Abstract: We employ first-principles calculations to investigate the ferroelectric properties and the bulk photovoltaic effect (BPVE) of antimony sulfur iodide (SbSI). The BPVE enables direct sunlight-to-electricity conversion in homogeneous materials and, in ferroelectric compounds, can be tuned via an electric field controlling the polarization. However, most ferroelectrics are oxides with large band gaps exceeding the energy of visible light, thereby limiting their photovoltaic performance. SbSI, featuring a visible-range band gap, combines remarkable photovoltaic capabilities with a spin-textured band structure, coupling charge and spin degrees of freedom. Our calculations predict ferroelectric and antiferroelectric phases with comparable band gaps but distinct spin textures, relevant for spintronics applications. The BPVE is driven by the linear and circular photogalvanic effects, exhibiting high photoconductivities under visible light. Furthermore, it serves as a diagnostic tool to identify the material phase, with the circular photogalvanic effect reflecting spin texture changes. Thanks to its multifunctional properties, SbSI emerges as a promising candidate for solar energy conversion and advanced electronics, with potential applications extending to spintronics.