Unveiling the electronic and magnetic landscape of 3d transition metal doped hydrogenated borophenes: a first-principles study

Abstract

In this study, density functional theory (DFT) simulations have been utilized to probe the intricate electronic and magnetic properties of pristine and 3d transition metal doped hydrogenated borophenes. It has been investigated through electronic structure calculations that the hydrogenation of 2-Pmmn borophene leads to the emergence of an in-plane Dirac cone, elucidating its transformation into a potential Dirac material with fortified stability. By employing spin-polarized DFT calculations with the Hubbard U correction, we have estimated the electronic and magnetic states of transition metal doped hydrogenated borophenes. Our analysis reveals that the Cr doped hydrogenated borophene manifests the highest magnetic moment of 4.76μ_B, making it a promising magnetic 2D material. Furthermore, the exchange energy has been calculated by considering the interaction between two transition metal atoms, to assess its magnetic state (ferromagnetic/antiferromagnetic/non-magnetic). The mean field theory and Heisenberg model have been utilized for Néel and Curie temperature estimation, corresponding to anti-ferromagnetic and ferromagnetic states respectively. The present study contributes to the design and understanding of Dirac materials with tailored electronic and magnetic characteristics, highlighting the potential for novel applications in electronics and spintronics. The insights gained from this work may pave the way for future experimental investigations and the realization of functionalized 2D materials with tunable properties.