High‐Pressure‐Induced Lattice and Electronic Structural Transformations in Multilayer ZrS2

Abstract

Compared with Group VIB transition metal dichalcogenides (TMDs), Group IVB TMDs, specifically ZrX2, have exhibited superior carrier mobility, rendering them highly promising for developing innovative electron devices. The application of high‐pressure has been identified as an effective approach for altering the physical properties of TMDs by manipulating their lattice and electronic structures. This subject has attracted considerable attention within the scientific community. In this investigation, in situ high‐pressure Raman scattering and UV‐visible absorption spectra analysis are conducted to examine the lattice and electronic structural changes in multilayer ZrS2. Raman spectroscopy analysis reveals two phase transitions occurring at 3.65 and 10.95 GPa. Concurrently, the optical absorption findings reveal a distinct transformation in both the optical energy gap and Urbach energy at 3.34 GPa, highlighting the accompanying lattice and electronic structural changes in ZrS2 under high‐pressure. Moreover, these lattice and electronic structural changes are found to be irreversible, indicating the potential utility of compressed ZrS2 in optoelectronic devices.