Enhanced Intrinsic Anomalous Valley Hall Effect Induced by Spin-Orbit Coupling in MXene Monolayer M 3 N 2 O 2 (M = Y, La).

The limitation of suitable anomalous valley Hall effect (AVHE) materials has seriously hindered the booming development and the widespread application of valleytronics. Here, through the first-principles calculations, we propose a MXene monolayer Y 3 N 2 O 2 with spontaneous valley polarization (VP) of 21.3 meV, which induces intrinsic AVHE. The VP can be modulated linearly, which provides a route of effective control of the valley signals. Importantly, VP can be enhanced by adjusting up the spin-orbit coupling (SOC) based on a SOC Hamiltonian model and the first-principles calculations. From this physics underlying, we substitute the Y atom with the La atom and further propose the monolayer La 3 N 2 O 2 , in which the heavy atom La will provide stronger SOC than Y atom. The spontaneous VP in La 3 N 2 O 2 is enhanced to 100.4 meV, so AVHE can be easily achieved. Our work not only provides compelling candidates for AVHE materials but also offers a novel mindset for finding suitable valleytronic devices.