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In this letter, the effect of four types of defects (ONout, ONin, VNout andVNin) on the structural, electronic and magnetic properties of MoSi2N4monolayer were investigated using first-principles calculations. The calculatedresults reveal that all the four types of defects lead to structuraldistortions around the O-dopant or N-vacancy, and thereby change the latticeparameter and monolayer height h. Specifically, ONout or ONin increases thelattice parameter, but VNout or VNin is on the contrary. ONout or VNoutincreases the monolayer height, whereas the height decreases for ONin or VNin.Each of the four types of defects has a fundamental effect on the electronicproperties of MoSi2N4 monolayer, which can induce a transition fromsemiconductor to metal. ONin or VNin plays a vital role in the occurrence of atransition from non-magnetism to ferrimagnetism in MoSi2N4 monolayer. Theeffect of biaxial strain on the magnetic properties of the two systems withONin and VNin was subsequently investigated. It is found that the totalmagnetic moments are less sensitive to biaxial strain whereas the localmagnetic moments residing on the Mo atoms are increased for the two systemswith ONin and VNin, as strain increases from -3% to 10% and from -9% to 10%,respectively. Furthermore, the magnetic phase transitions between ferrimagneticand paramagnetic states were found to occur around -4% strain and within therange from -10% to -9% for the two systems with ONin and VNin, respectively.This study may provide a guidance for the application of MoSi2N4 monolayer inthe spintronic and magnetic materials.

Effect of O-doping or N-vacancy on the structural, electronic and magnetic properties of MoSi2N4 monolayer