Electrochemical Pourbaix diagrams of monolayer MoSSe with different atomic ratios of chalcogens

MoSSe material is a very promising photoelectric material, and its application environment will be exposed to aqueous solution. However, there is no research on the electrochemical stability of MoSSe materials in aqueous solution. In this paper, the pourbaix diagrams of monolayer MoSSe with different atomic ratios of molybdenum, sulfur and selenium were constructed based on density functional theory, and the thermodynamic stability and electrochemical corrosion behavior under different pH and electrode potential were studied. The study of the pourbaix diagram of MoSSe shows that a part of the corrosion-free region of MoSSe exists within the stable region of water in the pourbaix diagram, indicating that MoSSe can exist stably in the water environment. Compared with alkaline solutions, MoSSe has better corrosion resistance in acidic and neutral solutions. The pourbaix diagram of Mo4S2Se6, Mo4S6Se2, Mo4S7Se and Mo4SSe7 show that in the case of high molar fraction of sulfur in monolayer MoSSe with different atomic ratios of molybdenum, sulfur and selenium, the range of conditions for the stable existence of materials in aqueous solution becomes larger, and the corrosion resistance becomes better. In the case of high molar fraction of selenium in monolayer MoSSe with different atomic ratios of molybdenum, sulfur and selenium, the range of conditions for the stable existence of materials in aqueous solution becomes smaller, and the corrosion resistance becomes worse. In this paper, the stability and corrosion behavior of monolayer MoSSe with different atomic ratios of molybdenum, sulfur and selenium in aqueous solution were predicted, and the degradation behavior of MoSSe materials were further explored, which can provide theoretical guidance for the application of MoSSe materials in the field of optoelectronics.