Interlayer charge transfer in heterostructures plays an important role in tuning the electronic properties, which opens a new avenue for potential applications of two-dimensional nanomaterials. In this work, the hydrogen evolution...

Searching for two-dimensional materials combining both magnetic order and topological order is of great significance for quantum devices and spintronic devices. Here, a class of two-dimensional transition metal borides, TM2B3 (TM = Ti–Ni), with high stability and stable antiferromagnetic (AFM) orders was predicted by using the first-principles method. The result shows that they possess large magnetic anisotropy energy and high critical temperature. Interestingly, Mn2B3 monolayer is confirmed to be AFM Dirac node line semimetal with several Dirac points near the Fermi level. Detailed analysis of the irreducible representations shows that the nodal lines are protected by the horizontal mirror symmetry Mz. Our findings provide an excellent platform for exploring topological and magnetic materials ready for the next generation of spintronic devices.

Developing 2D materials with intrinsic magnetism is an essential issue owing to their wide potential applications in spintronics. Here, a type of transition metal tetraborides, TMB4, (TM = TiCo) monolayers were systematically investigated by employing first principles calculations. Our results showed that the predicted structures hold buckled motif, ultrahigh stability and large magnetic anisotropy energy. It is revealed that CrB4, MnB4, and FeB4 monolayers are robust ferromagnetism, differently, TiB4, VB4, and CoB4 monolayers are stable anti‐ferromagnetism. Based on the Monte Carlo simulation, the critical temperatures of these magnetic systems are around 177–755 K. Most importantly, CoB4 monolayer is confirmed to be an antiferromagnetic semiconductor with out‐of‐plane magnetic easy axis and out‐of‐plane piezoelectricity with large piezoelectric stress coefficients. Our study suggests that the 2D TMB4s hold promising applications for spintronic devices and piezoelectric devices.

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