DFT plus U study on the magnetic properties of 3d transition metal doped β12 borophene

Two-dimensional materials with strong magnetism have attracted extensive attention for their potential appli-cation in spintronics. Recently, thess /312 borophene with stable structure has been successfully synthesized experimentally. However, the /312 borophene with non-magnetism limits its application in spintronics. The structural, electronic and magnetic properties of pristine and 3d transition metal (TM)-doped /312 borophene monolayers are studied by means of first-principles calculations based on the GGA + U approach. Our results indicate that the doping of the Ti-, V-, Cr-, Mn-, Fe-, Co-and Ni atoms can induce magnetism in /312 borophene and comparatively large magnetism can be obtained in Cr-, Mn-, Fe-and Co-doped systems. The Cr-, Mn-and Co -doped /312 borophene exhibit antiferromagnetic ground states, while ferromagnetic ground state occurs in the Fe -doped system. Particularly, the spin density distribution of the Cr-and Mn-doped /312 borophene is highly localized, which have a promise for application in magnetic storage devices. Our work provides a valuable theoretical guidance for the further experimental study and application of borophene materials in spintronics.