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

Monolayer Mo8S12 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 Mo8S12 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 Mo8S12 at various stable positions. The band structures of the O-Mo8S12 system showed nonmagnetic semiconductor behavior, whereas the H-, B-, C-, N-, F-, and P-Mo8S12 systems exhibited the features of magnetic semiconductors. Remarkably, the Li- and Be-Mo8S12 systems displayed half-metallic behavior. Furthermore, the monolayer Mo8S12 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 μB, respectively. These findings highlight the potential for manipulating the performance of monolayer Mo8S12 through adsorption. Consequently, our study offers valuable theoretical insights for the design and development of innovative electronic, optoelectronic and spintronic devices based on monolayer Mo8S12.