A large enhancement of magnetism in zigzag Janus MoSSe nanoribbons: First-principles calculations

In this letter, we demonstrate a large enhancement of the magnetic moment in zigzag Janus MoSSe nanoribbons arising from the out-of-plane mirror symmetry breaking. Owing to the broken mirror symmetry, the d(uparrow}_{z({2})) orbital of the edge Mo atom is tilted and largely overlaps the d(uparrow}_{yz) orbital. As a result, a new band which is nearly completely occupied near the Fermi level emerges, leading to a large spin splitting and so a large magnetic moment in zigzag Janus MoSSe nanoribbons. The results shed new light on the understanding of magnetism correlated to the space symmetry breaking in low-dimensional materials.