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

Abstract

Two-dimensional materials with strong magnetism have attracted extensive attention for their potential application in spintronics. Recently, thess β 12 borophene with stable structure has been successfully synthesized experimentally. However, the β 12 borophene with non-magnetism limits its application in spintronics. The structural, electronic and magnetic properties of pristine and 3d transition metal (TM)-doped β 12 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 β 12 borophene and comparatively large magnetism can be obtained in Cr-, Mn-, Fe- and Co-doped systems. The Cr-, Mn- and Co-doped β 12 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 β 12 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. • The doping of the Ti-, V-, Cr-, Mn-, Fe-, Co- and Ni atoms can induce magnetism in β 12 borophene and comparatively large magnetism can be obtained in Cr-, Mn-, Fe- and Co-doped systems. • The Cr-, Mn- and Co-doped β 12 borophene systems exhibit antiferromagnetic ground states, while ferromagnetic ground state occurs in the Fe-doped system. • The spin density distribution of the Cr- and Mn-doped β 12 borophene is highly localized, which have a promise for application in magnetic storage systems.