2D nanomaterials have been reported to demonstrate interesting magnetic phases when doped with transition metal double impurities. To understand the atomistic origin of such magnetism in pristine, vacancy defected and cobalt (Co)-transition metal (V, Nb, Ta, Zr, Hf, W) pairs co-doped hexagonal boron nitride nanosheet (h-BNNS), we report a systematic investigation of the structural, electronics and magnetic properties of such transition metal (TM) co-doped 2D monolayer through first-principles calculation based on density functional theory (DFT) using the Generalized Gradient Approximation. Due to the wide band gap of pristine h-BNNS, the electronic structure of TM atoms co-doped systems are determined from the electronic state around the Fermi level of the co-doped system. Co–Zr, Co–Hf, Co–V, Co–Nb and Co–Ta pair co-doped h-BNNS induced half-metallic ferromagnetism as evident from the spin polarized DOS spectra. Our calculation also revealed hydrogenation induced half metallic phase in the Co–W pair co-doped h-BNNSs. The Co-TM and hydrogenated Co-TM co-doped h-BNNSs under study suggest that the ground-state spin polarized ferromagnetic half-metallic (FHM) as well as antiferromagnetic half-metallic (AFHM) phases could be promising materials for applications in the field of spintronics.

据报道，二维纳米材料在掺杂过渡金属双杂质时表现出令人感兴趣的磁相。为了了解这种磁性在原始，空位缺陷和钴（Co）过渡金属（V，Nb，Ta，Zr，Hf，W）对中共掺杂的六方氮化硼纳米片（h-BNNS）中的原子起源，我们报告了通过使用密度梯度理论（DFT）的第一原理计算，使用广义梯度近似，对这种过渡金属（TM）共掺杂2D单层膜的结构，电子学和磁性进行了系统研究。由于原始h-BNNS的宽带隙，TM原子共掺杂体系的电子结构由共掺杂体系费米能级附近的电子态确定。Co–Zr，Co–Hf，Co–V，从旋转极化DOS光谱可以明显看出，Co-Nb和Co-Ta对共掺杂h-BNNS诱导了半金属铁磁性。我们的计算还揭示了氢化诱导的Co-W对共掺杂h-BNNSs中的半金属相。研究中的Co-TM和氢化Co-TM共掺杂h-BNNS表明，基态自旋极化铁磁半金属（FHM）以及反铁磁半金属（AFHM）相可能是有前途的材料，可用于自旋电子学领域。