Strain-tunable magnetism in hydrogen-functionalized WSe2 monolayer

Abstract

Hydrogen adsorption in two-dimensional materials offers a promising strategy to tailor electronic and magnetic properties. Here, first-principles calculations reveal that low-concentration hydrogen functionalization in monolayer WSe2 induces robust spin polarization, particularly at Se vacancy site, leading to a bipolar magnetic semiconducting state with localized impurity states near the Fermi level. Biaxial strain engineering further enables tunable magnetic phase transitions, switching between ferromagnetic and antiferromagnetic order. These findings highlight hydrogen-functionalized WSe2 as a viable platform for strain-tunable magnetoelectronic and spintronic devices.