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

In the last few years, the fascinating properties of graphene have been thoroughly investigated. The existence of Dirac cones is the most important characteristic of the electronic band-structure of graphene. In this theoretical paper, hexagonal monolayers of silicon (h-Si) and germanium (h-Ge) are examined using density functional theory, within the generalized gradient approximation. Our numerical results indicate that both h-Si and h-Ge are chemically stable. The lattice p...

Discussions based upon rigorous derivations show the validity range of the analogy between solid state materials like graphene which possess K symmetry crystallographic points in k-space, and the relativistic solutions for massive and low mass particles associated with the Dirac equation. Both eigenenergies and eigenvectors are examined for the nonrelativistic solutions of the Schrodinger equation using the tight-binding method, and the relativistic solutions of the Dirac equ...

We theoretically study the influence of impurity scattering on the electric and thermal transport of borophane layer, a two-dimensional anisotropic Dirac semi-metal with two tilted and anisotropic Dirac cones. In a systematic framework, we have calculated exactly the electrical conductivity and thermoelectric coefficients of borophane in the presence of the short-range, long-range charged impurity and the short-range electro-magnetic (SREM) scatterers, by using the exact solu...

The electronic properties of one- and two-dimensional biphenylene-based systems, such as nanoribbons and bilayers, are studied within a unified approach. Besides the bilayer with direct (AA) stacking, we present two additional symmetric stackings for bilayer biphenylene that we denote by AB, by analogy with bilayer graphene, and AX, which can be derived by a small translation (slip) from the AA bilayer, with distinct band structures. We combine first-principles calculations w...

Two-dimensional (2D) materials with zero band gap exhibit remarkable electronic properties with wide tunability. High harmonic generation (HHG) in such materials offers unique platforms to develop novel optoelectronic devices at nanoscale, as well as to investigate strong-field and ultrafast nonlinear behaviour of massless Dirac fermions. However, control of HHG by modulating electronic structure of materials remains largerly unexplored to date. Here we report controllable HH...

By way of the nonequilibrium Green's function simulations and first principles calculations, we report that borophene, a single layer of boron atoms that was fabricated recently, possesses an extraordinarily high lattice thermal conductance in the ballistic transport regime, which even exceeds graphene. In addition to the obvious reasons of light mass and strong bonding of boron atoms, the superior thermal conductance is mainly rooted in its strong structural anisotropy and u...

Engineering atomic-scale structures allows great manipulation of physical properties and chemical processes for advanced technology. We show that the B atoms deployed at the centers of honeycombs in boron sheets, borophene, behave as nearly perfect electron donors for filling the graphitic $\sigma$ bonding states without forming additional in-plane bonds by first-principles calculations. The dilute electron density distribution owing to the weak bonding surrounding the center...

Borophene, an atomically thin, corrugated, crystalline two-dimensional boron sheet, has been recently synthesized. We investigate mechanical properties and lattice thermal conductivity of borophene via reactive molecular dynamics simulations. We performed uniaxial tensile strain simulations at room temperature along in-plane directions, and found 2D elastic moduli of 188 N/m and 403 N/m along zigzag and armchair directions, respectively. The anisotropy is attributed to the bu...

The interband optical absorption of linearly polarised light by two-dimensional (2D) semimetals hosting tilted and anisotropic Dirac cones in the bandstructure is analysed theoretically. Super-critically tilted (type-II) Dirac cones are characterised by an absorption that is highly dependent on the incident photon polarisation and frequency, and is tunable by changing the Fermi level with a back-gate voltage. Type-II Dirac cones exhibit open Fermi surfaces and large regions o...

Borophene is a monolayer materials made of boron. A perfect planar boropehene called $\beta_{12}$ borophene has Dirac cones and they are well reproduced by a tight-binding model according to recent experimental and first-principles calculation results. We explicitly derive a Dirac theory for them. Dirac cones are gapless when the inversion symmetry exists, while they are gapped when it is broken. In addition, three-band touching points emerge together with pseudospin triplet ...