Structural, electronic, and magnetic properties of non-metal-doped ZnS monolayers are studied based on spin-polarized plane-wave DFT with Generalized Gradient Approximation as proposed for the solids by Perdew, Burke, and Ernzerhof (PBE-sol). Our results show that B- and C-doped ZnS monolayer showed half-metallic behavior. In contrast, N-doped ZnS monolayer showed semiconducting nature in agreement with the reported literature on other II–VI monolayer systems. The total magnetic moment in B-doped, C-doped, and N-doped ZnS monolayer is 0.99 μ_Β, 1.99 μ_Β, and 0.99 μ_Β, respectively. These magnetic moments mainly arise from 2p orbitals of the dopant atoms, thus exhibiting d⁰ ferromagnetism. Although non-metal doping in other II–VI monolayer systems has been reported, to our knowledge this is the first report on doping of ZnS monolayer. Our findings could provide valuable foundation and reference data for future experimental work in developing ZnS monolayer-based nano-devices.

根据 Perdew、Burke 和 Ernzerhof (PBE-sol) 为固体提出的具有广义梯度近似的自旋极化平面波 DFT，研究了非金属掺杂的 ZnS 单层的结构、电子和磁性能。我们的结果表明 B 和 C 掺杂的 ZnS 单层表现出半金属行为。相比之下，N 掺杂的 ZnS 单层显示出与其他 II-VI 单层系统报道的文献一致的半导体性质。B 掺杂、C 掺杂和 N 掺杂 ZnS 单层中的总磁矩分别为 0.99  μ _Β、1.99  μ _Β和 0.99  μ _Β。这些磁矩主要来自掺杂原子的2 p轨道，因此表现出d ⁰铁磁性。尽管已经报道了其他 II-VI 单层系统中的非金属掺杂，但据我们所知，这是关于 ZnS 单层掺杂的第一份报告。我们的发现可以为未来开发基于 ZnS 单层的纳米器件的实验工作提供有价值的基础和参考数据。