Edge structures and properties of triangular antidots in single-layer MoS₂

Density functional theory and experiments are employed to shed light on the edge structures of antidots in O etched single-layer MoS₂. The equilibrium morphology is found to be the zigzag Mo edge with each Mo atom bonded to two O atoms, in a wide range of O chemical potentials. Scanning electron microscopy shows that the orientation of the created triangular antidots is opposite to the triangular shape of the single-layer MoS₂ samples, in agreement with the theoretical predictions. Furthermore, edges induced by O etching turn out to be p-doped, suggesting an effective strategy to realize p-type MoS₂ devices.