Add time:08/01/2019         Source:sciencedirect.com

The study of titanium trisulfide (TiS3) has been an intensely researched subject due to the wide range of industrial applications (e.g., photo-voltaic and thermoelectric devices). The effects of pressure in reducing inter-atomic distances and modifying crystal structures are well known, thus pressure may provide a route to improve the physical or chemical properties of materials. We herein report the prediction of potential superconductivity in titanium trisulfide by first principles calculations in combination with a swarm structure search methodology. We found that pressure can efficiently alter the crystal structures in TiS3 from the monoclinic phase into a cubic phase at 71 GPa accompanied by the destruction of layered packing pattern with S-S units and forming infinitely S-S linear chains in three dimensions. Strikingly, our study unravels the superconductive potential of this cubic phase with an estimated transition temperature of ∼9.3 K at 80 GPa. Our current results offer insights into understanding the high-pressure electronic behaviors of solid TiS3.

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