Polymorphism in Type-II Dirac Semimetal WSi2 under Pressure: Structural, Mechanical, and Electronic Insights.

Abstract

The type-II Dirac candidate semimetal WSi2 is a promising candidate for electronic devices, quantum computing, and topological materials research, owing its distinct electronic structure and superior mechanical properties. Here, we synthesized high-quality WSi2 materials and systematically investigated their compressive behavior, and structural and electronic properties under high pressure using in-situ high pressure experiments, complemented by first-principles calculations. The results confirms that WSi2 has the properties of a type-II Dirac semimetal. Our results demonstrate that WSi2 maintains structural stability under high pressure but undergoes an electronic phase transition from a semimetal to a metal around 40 GPa. Additionally, the mechanical hardness softens discontinuously at this pressure. The structural stability of WSi2 under high pressure is attributed to the strong hybridization of Si-3p and W-5d electrons, the rigid crystal lattice, and the adaptable electronic structure. The pressure-induced electronic phase transition and softening are primarily governed by the energy band reconstruction and W-5d orbitals. This study provides valuable insights into the high-pressure behavior of type-II Dirac semimetal, highlighting their potential for advanced applications in electronic devices and topological quantum computing under extreme conditions by elucidating their structural stability and electronic phase transition mechanisms.