Newly discovered graphyne allotrope with rare and robust Dirac node loop

Abstract

Two-dimensional (2D) carbon allotropes with topologically nontrivial states are drawing considerable attention owing to their unique physical properties and great potential applications in the next generation of micro-nano devices. In contrast to the numerous Dirac points predicted in 2D carbon allotropes, systems featuring Dirac nodal lines (loops) are still quite rare. Here, by means of first-principles calculation, we report our newly discovered carbon monolayer 123-E8Y24-1 with robust Dirac nodal line states, which possesses a tetragonal lattice with P4/mmm symmetry and contains 8 sp² carbon atoms (graphene: E8) and 24 sp carbon atoms (grapheyne: Y24) in the crystalline cell. This 2D material is as energetically stable as the recently experimentally synthesized β-graphdiyne, and it is further predicted to be dynamically, mechanically, and also thermodynamically stable. Owing to its intrinsic geometric characteristics, 123-E8Y24-1 also exhibits obvious Young's modulus anisotropy, with a sizable ratio between the maximum and minimum value of up to 5.8. Remarkably, 123-E8Y24-1 presents a semimetal nature and possesses Dirac nodal line states in the electronic band structure, and such behavior could be kept well under external strain between −10.0% and 8.0%. The electronic properties of 123-E8Y24-1 can be carefully confirmed by constructing a tight-binding (TB) model. The findings presented in this paper reveal a novel 2D Dirac nodal loop carbon sheet, providing a new candidate for carbon-based high-speed electronic devices.