Defect Engineering in Single-Layer MoS₂ Using Heavy Ion Irradiation

Transition metal dichalcogenides (TMDs) have attracted much attention due to their promising optical, electronic, magnetic, and catalytic properties. Engineering the defects in TMDs represents an effective way to achieve novel functionalities and superior performance of TMDs devices. However, it remains a significant challenge to create defects in TMDs in a controllable manner or to correlate the nature of defects with their functionalities. In this work, taking single-layer MoS₂ as a model system, defects with controlled densities are generated by 500 keV Au irradiation with different ion fluences, and the generated defects are mostly S vacancies. We further show that the defects introduced by ion irradiation can significantly affect the properties of the single-layer MoS₂, leading to considerable changes in its photoluminescence characteristics and electrocatalytic behavior. As the defect density increases, the characteristic photoluminescence peak of MoS₂ first blueshifts and then redshifts, which is likely due to the electron transfer from MoS₂ to the adsorbed O₂ at the defect sites. The generation of the defects can also strongly improve the hydrogen evolution reaction activity of MoS₂, attributed to the modified adsorption of atomic hydrogen at the defects.