Nonmetal (NM) doping is a promising method to functionalize WSe₂. In this work, the electronic, magnetic, and optical properties of NM (C, N, P, O, S, F, and Cl) doped monolayer WSe₂ are systematically investigated by first principles study. It is found that NM atoms prefer to occupy at Se sites rather than interstitial positions. A general odd-even rule is proposed for NM doping to regulate magnetic properties, that is, doping with NM with an odd (or even) number of valence electrons will (or not) induce a magnetic moment in WSe₂. More importantly, N doping increases the infrared (IR) light absorption area of WSe₂ by 10.46 times. The reason is that the impurity level appearing above the valence band maximum increases light absorption. This work will provide a theoretical guidance for promoting the application of monolayer WSe₂ in spintronic devices and optoelectronic devices.

非金属（NM）掺杂是功能化WSe _2的一种有前途的方法。在这项工作中，通过第一性原理研究系统地研究了掺杂NM（C，N，P，O，S，F和Cl）单层WSe ₂的电子，磁性和光学性质。发现NM原子更倾向于占据Se位点而不是间隙位置。为NM掺杂提出了一个一般的奇偶规则，以调节磁性，即，以奇数（或偶数）价电子掺杂NM将（或不）在WSe _2中感应出磁矩。更重要的是，氮掺杂增加了WSe ₂的红外（IR）光吸收面积减少了10.46倍 原因是出现在价带最大值以上的杂质水平增加了光吸收。这项工作将为促进WSe ₂单层在自旋电子器件和光电器件中的应用提供理论指导。