DFT+U study on the magnetic properties of 3d transition metal doped β borophene

Two-dimensional materials with strong magnetism have attracted extensive attention for their potential application in spintronics. Recently, thess β12 borophene with stable structure has been successfully synthesized experimentally. However, the β12 borophene with non-magnetism limits its application in spintronics. The structural, electronic and magnetic properties of pristine and 3d transition metal (TM)-doped β12 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 β12 borophene and comparatively large magnetism can be obtained in Cr-, Mn-, Fe- and Co-doped systems. The Cr-, Mn- and Co-doped β12 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 β12 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.