Role of Mo substitution on the electronic properties of type-II Weyl semimetal W₁_<i>-x</i>Mo_<i>x</i>Te₂

Along with the observation of type-II Weyl semimetallic (WSM) phase, multiple novel quantum phenomena such as pressure-induced superconductivity, extremely large magnetoresistance, and various kinds of Hall responses, have been observed in the Td phase of WTe2 and MoTe2. Interestingly, it has been reported that W_1-xMo_xTe₂ also hosts type-II WSM phase [1,2]. Therefore, a systematically study of the electronic structure of Td-WTe2 as a function of Mo substitution is quintessential to understand the subtle changes occurring in the electronic topology near the Fermi level. In this work, we use density-functional theory calculations to investigate the electronic structure of W_1-xMo_xTe₂ (x=0, 0.25, 0.5, 0.75, and 1.0). We find that the total number of Weyl nodes and their location, Fermi arcs, and surface states are very sensitive to the chemical composition. We will discuss the structural stability, the number of Weyl points, Fermi arcs, etc. as x varies.

[1] BelopolskiI et al.; Phys. Rev. B 94, 085127 (2016).
[2] Chang et al.; Nat. Commun. 7, 10639 (2016).