The source of ZnO magnetism in Mo doping and Zn vacancy is not fully understood. Generalized gradient approximate plane wave ultrasoft pseudopotential method was adopted based on the spin density functional theory to solve this problem. The structural stability and magneto-optical properties of Mo doping and Zn vacancy in co-existing ZnO were calculated using the first principle. The band gap of the doping system is narrower than that of the pure ZnO, and the absorption spectrum showed a red shift in the visible light range of 380–600 nm. The Zn₃₄MoO₃₆ had the strongest absorption spectrum intensity, the most significant red shift phenomenon, the easiest electron and hole separation, and the strongest photocatalytic activity. These features are beneficial to the design and preparation of new photocatalysts. When Mo to Zn vacancy ratio of 2:2, the Zn₃₂Mo₂O₃₆ has the strongest magnetic properties, and the electron spin polarization was 100%, which is advantageous for designing and preparing the dilute magnetic semiconductors. The Zn₃₂Mo₂O₃₆ has shown room temperature ferromagnetism, and the magnetism of the Zn₃₂Mo₂O₃₆ came from the hole produced by Zn vacancy. Double exchange interaction occurred between non-pairing itinerant electron in the O–2P orbit near the Zn vacancy and the spin polarization of electrons in Mo-4d orbitals with the hole as a medium. This is consistent with the mean field approximation and the double exchange mechanism theory.

Mo掺杂和Zn空位中ZnO磁性的来源尚不完全清楚。基于自旋密度泛函理论，采用广义梯度近似平面波超软伪势方法解决了这一问题。利用第一原理计算了共存ZnO中Mo掺杂和Zn空位的结构稳定性和磁光性能。掺杂系统的带隙比纯ZnO的带隙窄，并且吸收光谱在380-600 nm的可见光范围内显示出红移。锌₃₄ MoO ₃₆具有最强的吸收光谱强度，最显着的红移现象，最容易的电子和空穴分离以及最强的光催化活性。这些特征有利于新型光催化剂的设计和制备。当Mo与Zn的空位比为2：2时，Zn ₃₂ Mo ₂ O ₃₆具有最强的磁性，并且电子自旋极化为100％，这对于设计和制备稀磁半导体是有利的。Zn ₃₂ Mo ₂ O ₃₆表现出室温铁磁性，并且Zn ₃₂ Mo ₂ O ₃₆的磁性来自锌空位产生的孔。在锌空位附近的O–2P轨道中的非配对流动电子与以空穴为介质的Mo-4d轨道中的电子的自旋极化之间发生了双重交换相互作用。这与平均场近似和双交换机制理论是一致的。