Anisotropic nodal loop in NiB2 monolayer with nonsymmorphic configuration

Abstract

Two-dimensional (2D) materials featuring a nodal-loop (NL) state have been drawing considerable attention in condensed matter physics and materials science. Owing to their structural polymorphism, recent high-profile metal-boride films have great advantages and the potential to realize a NL. Herein, a 2D NiB₂ monolayer with an anisotropic NL nature is proposed and investigated using first-principles calculations. We show that the NiB₂ monolayer has excellent thermal dynamics stability, suggesting the possibility of its synthesis in experiments. Remarkably, the NL with a considerable Fermi velocity is demonstrated to be protected by nonsymmorphic glide mirror symmetry, instead of the widely known horizontal mirror symmetry. Accompanied by the proper preservation of the NL, strain engineering can not only regulate the anisotropy of the NL but also give rise to a self-doping phenomenon characterized by effective modulation of the carrier type and concentration. Moreover, this NL state is robust against the correlation effect. These findings pave the way for exploring nonsymmorphic-symmetry-enabled NL nature in 2D metal-borides.