The effects of Fe–NM (NM=B, C, N) co-doping on the stability, electronic structures, magnetic and optical properties of 2H-WSe2 monolayer are investigated in detail by spin-polarized density functional theory (DFT) calculations. The results show that the Fe-doped WSe2 monolayer exhibits magnetic half-metallicity (HM) with a 100% spin polarization due to the electrons partially occupied Fe [Formula: see text] and [Formula: see text] bonding states at the Femi level [Formula: see text], and eventually induces a magnetic moment of 2 [Formula: see text]. The Fe–B and Fe–N co-doped WSe2 monolayers show obvious spin-polarization and retain semiconductor character with an indirect bandgap of 0.034 eV and 0.220 eV, respectively, which can be attributed to the strong hybridization between the Fe [Formula: see text], [Formula: see text] states and [Formula: see text], [Formula: see text] orbitals at the [Formula: see text]. Interestingly, the Fe–C co-doped WSe2 monolayer exhibits a typical non-magnetic semiconductor due to the effective charge compensation between Fe and C atoms, leading to completely symmetrical spin-up and spin-down channel of [Formula: see text], [Formula: see text], [Formula: see text] and [Formula: see text] states near [Formula: see text]. Moreover, the optical properties of WSe2 monolayer can be effectively tuned by Fe–NM co-doping, which can attribute to the introduction of impurity state. The excellent magnetic HM, tunable magnetic, optical properties of Fe–NM co-doped WSe2 monolayers are of great significance for further application in the fields of spintronics, opto-electronics and magneto-optics devices.

中文翻译：

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Fe和非金属(NM=B, C, N)共掺杂单层2H-WSe2的稳定性、电子结构、磁性和光学性质

Fe-NM (NM=B, C, N)共掺杂对2H-WSe的稳定性、电子结构、磁性和光学性质的影响2通过自旋极化密度泛函理论（DFT）计算详细研究了单层。结果表明，Fe掺杂的WSe2由于电子部分占据 Fe [公式：见正文] 和 [公式：见正文] 在 Femi 能级 [公式：见正文] 键合状态，单层表现出具有 100% 自旋极化的磁性半金属性 (HM)，最终产生 2 [公式：见正文] 的磁矩。Fe-B 和 Fe-N 共掺杂的 WSe2单分子层显示出明显的自旋极化并保留半导体特性，间接带隙分别为 0.034 eV 和 0.220 eV，这可归因于 Fe [公式：见文本]、[公式：见文本]状态和 [公式：见正文]，[公式：见正文]轨道在[公式：见正文]。有趣的是，Fe-C 共掺杂的 WSe2由于Fe和C原子之间的有效电荷补偿，单层表现出典型的非磁性半导体，导致[公式：见正文]，[公式：见正文]，[公式： see text] 和 [Formula: see text] 状态靠近 [Formula: see text]。此外，WSe 的光学性质2Fe-NM共掺杂可以有效地调节单层，这可以归因于杂质态的引入。Fe-NM共掺杂WSe的优异磁性HM、可调谐磁性、光学性质2单分子层对于在自旋电子学、光电子学和磁光器件领域的进一步应用具有重要意义。