Large valley splitting and vacancy-induced valley polarization in two-dimensional WSeNH

Abstract

The investigation and manipulation of valley pseudospin in promising two-dimensional (2D) semiconductors are essential for accelerating the development of valleytronics. Based on first-principles, we herein report that the WSeNH monolayer is a potential 2D valleytronic material. It is found that stable 2D WSeNH exhibits a semiconducting character with broken inversion symmetry, forming a pair of energy-degenerate but inequivalent valleys at the K and K′ points. Arising from the strong spin–orbit coupling strength governed by the W-d_xy/d_x²–y² orbitals, it exhibits a large valley splitting of 425 meV at the top of the valence band, which makes it highly plausible for generating the attractive valley Hall effect. Moreover, both valley splitting and optical transition energy can be efficiently modulated by external strain. Furthermore, we find that a considerable valley polarization of 23 meV can be readily realized in 2D WSeNH by introducing hydrogen vacancies. These findings not only broaden the family of 2D valleytronic materials but also provide alternative avenues for valley manipulation.