Although the physical properties of ZnM_xO_1-x-yN_y (M = S, Se, Te) p-type doping have been reported, the effects of biaxial strain on (S, Se, Te) and 2 N co-doped ZnO are rarely investigated by first-principles studies. Therefore, this study employs the first-principle plane wave ultra-soft pseudopotential method based on density functional theory to explore the formation energy and conductive properties of the doping system with a co-doping ratio of M and N in ZnO of M:N = 1:2 under the strain range of ‒5% to 5%. Under unstrained conditions, the M-N doping position is fixed and the other N is closer to M. The closer the N-N distance, the smaller the formation energy of the same doping system, and the higher the stability of the doping system. Regardless of the tensile or compressive strain, the formation energy of the doping system is higher than that of the unstrained doping system. The stability decreases relatively, but the formation energy is negative and the stability is still high. When the compressive strain is ‒5%, the hole conductivity of the ZnSe_0.0278O_0.9166N_0.0556 doping system is greater than that of the unstrained ZnSe_0.0278O_0.9166N_0.0556. The vertical and horizontal comparisons show that the p-type effect and hole conductivity of ZnSe_0.0278O_0.9166N_0.0556 are optimal when the compressive strain is ‒5%. This study can be used as a guide for the design and preparation of new p-type ZnO conductive functional materials.

尽管ZnM _x O _1-xy N _y的物理性质（M = S，Se，Te）p型掺杂的报道，双轴应变对（S，Se，Te）和2 N共掺杂的ZnO的影响很少通过第一性原理研究。因此，本研究采用基于密度泛函理论的第一性原理平面波超软伪电势方法，研究了M：N = ZnO中M和N共掺杂比的掺杂体系的形成能和导电性能。在5％至5％的应变范围内为1：2。在非应变条件下，MN的掺杂位置是固定的，另一个N则更接近M。NN距离越近，同一掺杂系统的形成能越小，并且掺杂系统的稳定性越高。不管拉伸应变还是压缩应变，掺杂体系的形成能均高于非应变掺杂体系的形成能。稳定性相对降低，但是形成能为负且稳定性仍然很高。当压缩应变为‒5％时，ZnSe的空穴电导率_0.0278 ø _0.9166 Ñ _0.0556掺杂系统比无应变的ZnSe的更大_0.0278 ö _0.9166 Ñ _0.0556。垂直和水平的比较表明，硒化锌的p型效应和空穴传导率_0.0278 ö _0.9166 Ñ _0.0556是最优的，当压缩应变是-5％。这项研究可以作为设计和制备新型p型ZnO导电功能材料的指南。