Engineering Weyl Phases and Nonlinear Hall Effects in Td-MoTe2

MoTe2 has recently attracted much attention due to the observation of pressure-induced superconductivity, exotic topological phase transitions, and nonlinear quantum effects. However, there has been debate on the intriguing structural phase transitions among various observed phases of MoTe2 and their connection to the underlying topological electronic properties. In this work, by means of density-functional theory calculations, we investigate the structural phase transition between the polar Td and nonpolar 1T′ phases of MoTe2 in reference to a hypothetical high-symmetry T0 phase that exhibits higher-order topological features. In the Td phase we obtain a total of 12 Weyl points, which can be created/annihilated, dynamically manipulated, and switched by tuning a polar phonon mode. We also report the existence of a tunable nonlinear Hall effect in Td-MoTe2 and propose the use of this effect as a probe for the detection of polarity orientation in polar (semi)metals. By studying the role of dimensionality, we identify a configuration in which a nonlinear surface response current emerges. The potential technological applications of the tunable Weyl phase and the nonlinear Hall effect are discussed.