In this work, we investigate the effects of the V/P monodoping and (V, P)-codoping on the electronic and magnetic properties of the monolayer ZrS₂ by using first-principles calculations based on density functional theory. The results show that the pure monolayer ZrS₂ is a nonmagnetic semiconductor with an indirect band gap 1.189 (eV). When a single Zr atom is replaced by a V atom (D_1V), a single S atom is replaced by a P atom (D_1P), a Zr atom is replaced by a V atom as well as the first, second and third nearest neighbor two S atoms around the substituted V atom are substituted by two P atoms (¹D_1V+2P, ²D_1V+2P and ³D_1V+2P), the monolayer ZrS₂ changes to the magnetic semiconductors with the magnetic moments 0.907, 0.928, 0.476, 0.446 and 0.454 (μ_B), respectively. When the third nearest neighbor two S atoms around a Zr atom are substituted by two P atoms (³D_2P), the monolayer ZrS₂ changes to the magnetic metal with moment 0.092 (μ_B). These magnetisms are mainly contributed by the dopant and/or its nearest neighbor host atoms. While the nonmagnetic semiconductor characters of the monolayer ZrS₂ are maintained by substituting a Zr atom and an S atom simultaneously with a V atom and a P atom (D_1V+1P), the first and second nearest neighbor two S atoms around a Zr atom with two P atoms (¹D_2P and ²D_2P).

在这项工作中，我们通过使用基于密度泛函理论的第一性原理计算来研究V/P 单掺杂和 (V, P)-共掺杂对单层 ZrS ₂的电子和磁性能的影响。结果表明，纯单层ZrS ₂是一种非磁性半导体，间接带隙为1.189 (eV)。当单个 Zr 原子被 V 原子 (D _1V ) 取代时，单个 S 原子被 P 原子 (D _1P ) 取代，Zr 原子被 V 原子取代以及第一个、第二个和第三个最近的原子取代的 V 原子周围的相邻两个 S 原子被两个 P 原子（¹ D _1V+2P、² D _1V+2P和³D _1V+2P )，单层ZrS ₂转变为磁矩分别为0.907、0.928、0.476、0.446和0.454 (μ _B )的磁性半导体。当 Zr 原子周围的第三个最近邻的两个 S 原子被两个 P 原子（³ D _2P）取代时，单层 ZrS ₂变为具有力矩 0.092 (μ _B )的磁性金属。这些磁性主要由掺杂剂和/或其最近邻的宿主原子贡献。而单层ZrS ₂的非磁性半导体特性通过同时用V原子和P原子取代Zr原子和S原子（D _1V+1P)，第一个和第二个最近邻的两个 S 原子围绕 Zr 原子和两个 P 原子（¹ D _2P和² D _2P）。