Pressure-modulated lattice structural evolution in multilayer ZrS3

Recently, ZrS3, a group IV transition-metal trichalcogenides has attracted much attention due to its light-emission properties. Pressure engineering can effectively modify the photoelectric properties of crystals by tuning their atomic displacement. However, pressure-induced phase transitions in multilayer ZrS3 have not been fully elucidated. This work investigated the lattice structural evolution in compressed multilayer ZrS3 through high-pressure Raman spectroscopy and first-principle calculations. The lattice distorted at 2.5 GPa, as evidenced by a split of Raman mode I. Further compression led to a phase transition at 10.8 GPa, which was related to the rearrangement of dangling S-S pairs along the a-axis. Our study provides a foundation for exploring the potential of pseudo-1D material systems for applications such as electrical and thermal transport, and luminous performance. (C) 2020 Elsevier B.V. All rights reserved.