Large valley splitting induced by spin-orbit coupling effects in monolayer Hf3N2O2

Abstract Valleytronics is an emerging field of electronics that aims to utilize valley degrees of freedom in materials for information processing and storage. Nowadays, the valley splitting of 2D materials is not particularly large, therefore, the search for large valley splitting materials is very important for the development of valleytronics. This work theoretically predicts that MXene Hf 3 N 2 O 2 is a 2D material with large valley splitting. It is an indirect bandgap semiconductor with a bandgap of 0.32 eV at the PBE level and increases to 0.55 eV at the HSE06 level. Since Hf 3 N 2 O 2 breaks the symmetry of spatial inversion, when we consider spin–orbit coupling (SOC), there is a valley splitting at K/K′ of the valence band with a valley splitting value of 98.76 meV. The valley splitting value slightly decreases to 88.96 meV at the HSE06 level. In addition, The phonon spectrum and elastic constants indicate that it is both dynamically and mechanically stable. According to the maximum localization of the Wannier function, it is obtained that the Berry curvature is not zero at K/K′. When a biaxial strain is applied, Hf 3 N 2 O 2 transitions from metal to semiconductor. With increasing biaxial strain, the valley splitting value increased from 70.13 meV to 109.11 meV. Our research shows that Hf 3 N 2 O 2 is a promising material for valleytronics.