Understanding the atomistic origin of the magnetic phases in Cobalt-TM (V, Nb, Ta, Zr, Hf, W) pair co-doped boron nitride monolayer and the hydrogenation effect

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.

Automated summary

Through first-principles calculations, the study investigated the structural, electronic, and magnetic properties of transition metal co-doped 2D nanomaterials, revealing that Co-TM co-doped h-BNNSs exhibit half-metallic ferromagnetism and hydrogenation-induced half-metallic phase, suggesting potential applications in the field of spintronics.