Robust half metallic properties in two-dimensional transition metal borocarbides: TMBC (TM = 3d transition metals)

Abstract

Two-dimensional transition metal borocarbides with intrinsic magnetism have garnered significant research attention due to their potential applications in spintronics. Using density functional theory calculations, we designed a type of transition metal borocarbides with two distinct configurations, TMBC-Is and TMBC-IIs (TM = V–Co), and explored their electronic and magnetic properties. Our results demonstrate that all the studied systems exhibit both thermal and kinetic stability. Notably, four systems of MnBC-I/MnBC-II and FeBC-I/FeBC-II are robust ferromagnetic (FM) half metals (HMs) with Curie temperatures of 145, 180, 108, and 315 K. Expect FeBC-II monolayer, FM to antiferromagnetic transition occurs for three other FM HMs under 8%–10% compressive strains, while FM HM to FM semiconductor transition is found for MnBC-II monolayer under 8% tensile strain. These findings provide a promising way to design two-dimensional FM HMs, which hold potential applications in spintronics.