Insight into Two-Dimensional Borophene: Five-Center Bond and Phonon-Mediated Superconductivity

We report a previously unknown monolayer borophene allotrope and we call it super-B with a flat structure based on the ab initio calculations. It has good thermal, dynamical, and mechanical stability compared with many other typical borophenes. We find that super-B has a fascinating chemical bond environment consisting of standard sp, sp2 hybridizations and delocalized five-center three-electron π bond, called π(5c-3e). This particular electronic structure plays a pivotal role in stabilizing the super-B chemically. By extra doping, super-B can be transformed into a Dirac material from pristine metal. Like graphene, it can also sustain tensile strain smaller than 24%, indicating superior flexibility. Moreover, due to the small atomic mass and large density of states at the Fermi level, super-B has the highest critical temperature Tc of 20.8 K in single-element superconductors at ambient condition. We attribute this high Tc of super-B to the giant anharmonicity of two linear acoustic phonon branches and an ...