Enhancing the magnetic properties of χ₃ borophene through Fe- and Ni-doping: A density functional theory analysis

Abstract

Two-dimensional materials gain significant attention, particularly in spintronic applications, due to their distinctive spin-dependent properties, such as long spin relaxation times, diffusion lengths, and strong spin-orbit coupling. The experimental realization of borophene opens new possibilities in the field of spintronics. However, borophene and its phases are inherently nonmagnetic. First-principles calculations based on density functional theory were employed to investigate the effects of doping Fe and Ni on the electronic and magnetic properties of borophene. Specifically, we used the χ₃ phase of borophene as our primary candidate for this study. The results show that Fe- and Ni-doped χ₃ structures are energetically favorable. Furthermore, the results reveal that Fe doping induces magnetization in the structure, leading to net magnetizations of 1.47μ_B and 2.29μ_B for the two sites determined. In contrast, despite nickel's ferromagnetic nature, Ni-doping surprisingly does not significantly alter the magnetic properties of borophene, with Ni-doped structures exhibiting zero net magnetization. The differing behavior in the magnetization of the Fe- and Ni-doped structures can be attributed to the distinct electron configurations of the Fe and Ni atoms. This study provides novel insights for enhancing the magnetic properties of χ₃ borophene and shows the potential of Fe-doped χ₃ borophene sheets as promising materials for spintronics applications.