Borophosphene: A New Anisotropic Dirac Cone Monolayer with a High Fermi Velocity and a Unique Self-Doping Feature

Two-dimensional (2D) Dirac cone materials exhibit linear energy dispersion at the Fermi level, where the effective masses of carriers are very close to zero and the Fermi velocity is ultrahigh, only 2 ~ 3 orders of magnitude lower than the light velocity. Such the Dirac cone materials have great promise in high-performance electronic devices. Herein, we have employed the genetic algorithms methods combining with first-principles calculations to propose a new 2D anisotropic Dirac cone material, that is, orthorhombic boron phosphide (BP) monolayer named as borophosphene. Molecular dynamics simulation and phonon dispersion have been used to evaluate the dynamic and thermal stability of borophosphene. Because of the unique arrangements of B-B and P-P dimers, the mechanical and electronic properties are highly anisotropic. Of great interest is that the Dirac cone of the borophosphene is robust, independent of in-plane biaxial and uniaxial strains, and can also be observed in its one-dimensional (1D) zigzag nanoribbons and armchair nanotubes. The Fermi velocities are ~ 105 m/s, the same order of magnitude with that of graphene. By using a tight-binding model, the origin of the Dirac cone of borophosphene is analyzed. Moreover, a unique feature of self-doping can be induced by the in-plane biaxial and uniaxial strains of borophosphene and the Curvature effect of nanotubes, which is great beneficial to realizing high speed carriers (holes). Our results suggest that the borophosphene holds a great promise in high-performance electronic devices, which could promote the experimental and theoretical studies to further explore the potential applications of other 2D Dirac cone sheets.