Influence of the number of layers on ultrathin CsSnI3 perovskite: from electronic structure to carrier mobility

Inorganic halide perovskites have attracted great attention in recent years as promising materials for optoelectronic devices, with ultrathin inorganic halide perovskites showing excellent properties and great potential applications. Herein, the intrinsic electronic and optical properties of ultrathin cesium tin tri-iodide (CsSnI3) perovskite with a varying number of layers are explored using first-principles calculations. The results reveal that ultrathin CsSnI3 is a direct band gap semiconductor, and the band gap continues to increase to 1.83 eV from 1.28 eV as the number of layers is reduced to one layer from the bulk. By decreasing the number of layers, the effective mass of ultrathin CsSnI3 increases, and the optical absorption intensity along the x and y directions shows that the linear dichroism becomes stronger and stronger. Furthermore, the carrier mobilities (µ) can be predicted, and they show obvious in-plane anisotropy. The µ of the electrons is higher than that of the holes, and the electron mobility along the y direction is higher than that along the x direction. The layer thickness does not distinctly influence the µ. The difference in the atomic orbital distribution has the nature of obvious anisotropy in ultrathin CsSnI3. This work suggests that ultrathin inorganic perovskite could be a potential candidate for future nano-optoelectronic devices.