The two dimensional MoSi₂N₄ (MSN) monolayer exhibiting rich physical and chemical properties was synthesized for the first time last year. We have used the spin-polarized density functional theory to study the effect of different types of point defects on the structural, electronic, and magnetic properties of the MSN monolayer. Adsorbed, substitutionally doped (at different lattice sites), and some kind of vacancies have been considered as point defects. The computational results show all defects studied decrease the MSN monolayer band gap. We found out the H-, O-, and P-doped MSN are n-type conductors. The arsenic-doped MSN, and MSN with vacancy defects have a magnetic moment. The MSN with a Si vacancy defect is a half-metallic which is favorable for spintronic applications, while the MSN with a single N vacancy or double vacancy (N + S) defects are metallic, i.e., beneficial as spin filters and chemical sensors.

二维MoSi ₂ N ₄去年首次合成了具有丰富的物理和化学性质的单层（MSN）。我们已经使用自旋极化密度泛函理论来研究不同类型的点缺陷对MSN单层结构，电子和磁性的影响。吸附，取代掺杂（在不同晶格位置）和某种空位被认为是点缺陷。计算结果表明，所研究的所有缺陷均降低了MSN单层带隙。我们发现，H，O和P掺杂的MSN是n型导体。掺砷的MSN和具有空位缺陷的MSN具有磁矩。具有Si空位缺陷的MSN是半金属的，这对于自旋电子学应用是有利的，而具有N空位单缺陷或双空位（N + S）的MSN是金属的，即，