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 1.47 μB and 2.29 μB 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.