Energy Sciences

Weyl semimetals are of great interest because they provide the first realization of the Weyl fermion, exhibit exotic quantum anomalies, and host Fermi arc surface states. The separation between Weyl nodes of opposite chirality gives a measure of the robustness of the Weyl semimetal state. To exploit the novel phenomena that arise from Weyl fermions in applications, it is crucially important to find robust separated Weyl nodes. We propose a methodology to design robust Weyl semimetals with well-separated Weyl nodes. Using this methodology as a guideline, we search among the material parameter space and identify by far the most robust and ideal Weyl semimetal candidate in the single-crystalline compound tantalum sulfide (Ta₃S₂) with new and novel properties beyond TaAs. Crucially, our results show that Ta₃S₂ has the largest k-space separation between Weyl nodes among known Weyl semimetal candidates, which is about twice larger than the measured value in TaAs and 20 times larger than the predicted value in WTe₂. Moreover, all Weyl nodes in Ta₃S₂ are of type II. Therefore, Ta₃S₂ is a type II Weyl semimetal. Furthermore, we predict that increasing the lattice by <4% can annihilate all Weyl nodes, driving a novel topological metal-to-insulator transition from a Weyl semimetal state to a topological insulator state. The robust type II Weyl semimetal state and the topological metal-to-insulator transition in Ta₃S₂ are potentially useful in device applications. Our methodology can be generally applied to search for new Weyl semimetals.