Defect engineering in two-dimensional materials

It is well known that structural defects have a remarkable influence on the optical, electrical, and catalytic properties of 2D materials. In addition to imaging utilization, irradiation with electron and ion beams allows precise control of defect generation by altering beam conditions and exposure dose4. We have studied the effects of ion irradiation on 2D materials by using first-principles calculations combined with analytical potential molecular dynamics. In particular, the defect production mechanisms for various free-standing and supported 2D targets were studied. The amount of damage in single-layer transition-metal dichalcogenides was explored under the impacts of noble gases with a wide range of energies and incident angles. We showed that ion irradiation can produce uniform pores in 2D transition metal dichalcogenides for applications such as gas separation. The possibility of changing defect concentrations opens a path for tuning electronic, and magnetic properties of 2D materials via a combination of thermal treatment and a reactive vapor. Moreover, defect engineering can be used to generate luminescent centers to enable quantum emitter applications.