Modulating electronic and magnetic properties of monolayer Mo8S12 by adatom adsorption: A first-principles study

Monolayer Mo ₈S ₁₂ is a recently discovered two-dimensional (2D) nanomaterial with a moderate band gap and ultra-high carrier mobility, making it highly promising for applications in 2D electronic devices. In this investigation, we utilized spin-polarized first-principles calculations to comprehensively investigate the electronic and magnetic properties of monolayer Mo ₈S ₁₂ by adsorbing metal (Li and Be) and non-metal atoms (H, B, C, N, O, F, and P). Our investigations revealed that these atoms can chemisorb onto monolayer Mo ₈S ₁₂ at various stable positions. The band structures of the O-Mo ₈S ₁₂ system showed nonmagnetic semiconductor behavior, whereas the H-, B-, C-, N-, F-, and P-Mo ₈S ₁₂ systems exhibited the features of magnetic semiconductors. Remarkably, the Li- and Be-Mo ₈S ₁₂ systems displayed half-metallic behavior. Furthermore, the monolayer Mo ₈S ₁₂ adsorbed with H, Li, Be, B, C, N, F, and P atoms resulted in total magnetic moments of 1, 1, 2, 3, 2, 1, 1, and 1 μ _B, respectively. These findings highlight the potential for manipulating the performance of monolayer Mo ₈S ₁₂ through adsorption. Consequently, our study offers valuable theoretical insights for the design and development of innovative electronic, optoelectronic and spintronic devices based on monolayer Mo ₈S ₁₂.