Pressure-modulated lattice structural evolution in TiS2

Titanium disulfide (TiS2) has drawn considerable attention in materials, physics, and chemistry thanks to its potential applications in batteries, supercapatteries and thermoelectric devices. However, the simplified and controlled synthesis of high-quality TiS2 remains a great challenge. In this study, a straightforward widely accessible approach to the one-step chemical vapor transport (CVT) process is presented. Meanwhile, combining high-pressure (HP) Raman spectroscopy measurements and first-principles calculations, the pressure-induced phase transition of TiS2 from P3m1 phase (phase I) to C2/m phase (phase II) at 16.0 GPa and then to P62m phase (phase III) at 32.4 GPa was disclosed. The discovery of HP being within the Weyl semi-metallic phase represents a significant advancement towards understanding the electronic topological states, discovering new physical phenomena, developing new electronic devices, and gaining insight into the properties of elementary particles.

Automated summary

Titanium disulfide is a promising material for various applications, but its high-quality synthesis is challenging. This study presents a straightforward one-step chemical vapor transport approach and discovers the pressure-induced phase transition behavior using high-pressure Raman spectroscopy measurements and first-principles calculations.