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

Tuning two dimensional nanomaterial's structural and electronic properties has facilitated the new research paradigm in electronic device applications. In this work, the first principles density functional theory based methods are used to investigate the structural, electronic, and transport properties of an orthorhombic diboron dinitride based polymorph. Interestingly, it depicts a low band gap semiconducting nature with a robust anisotropic behaviour compared to the hexagon...

Vertical integration of two-dimensional materials has recently emerged as an exciting method for the design of novel electronic and optoelectronic devices. Using density functional theory, we investigatethe structural and electronic properties of two heterostruc-tures, graphene/phosphorene (G/BP) and hexagonal boron nitride/phosphorene (BN/BP). We found that the interlayer distance, binding energy, and charge transfer in G/BP and BN/BP are similar. Interlayer noncovalentbondi...

We decipher the microscopic mechanism of the formation of tilt in the two-dimensional Dirac cone of $8Pmmn$ borphene. In our ab-initio calculations, we identify relevant low-energy degrees of freedom on the $8Pmmn$ lattice and find that these atomic orbitals reside on an effective honeycomb lattice (inner sites), while the high-energy degrees of freedom reside on the rest of the $8Pmmn$ lattice (ridge sites). Integrating out the high-energy atomic orbitals, gives rise to rema...

We have studied the mechanical properties and phonon dispersions of fully hydrogenated borophene (borophane) under strains by first principles calculations. Uniaxial tensile strains along the a- and b-direction, respectively, and biaxial tensile strain have been considered. Our results show that the mechanical properties and phonon stability of borophane are both highly anisotropic. The ultimate tensile strain along the a-direction is only 0.12, but it can be as large as 0.30...

Recent experimental advances for the fabrication of various borophene sheets introduced new structures with a wide prospect of applications. Borophene is the boron atoms analogue of graphene. Borophene exhibits various structural polymorphs all of which are metallic. In this work, we employed first-principles density functional theory calculations to investigate the mechanical properties of five different single-layer borophene sheets. In particular, we analyzed the effect of...

We study the electronic transport properties of two-dimensional (2D) fully-hydrogenated borophene (namely, borophane), using the density functional theory and non-equilibrium Green's function approaches. Borophane shows a perfect electrical transport anisotropy and is promising for applications. Along the peak- or equivalently the valley-parallel direction, the 2D borophane exhibits a metallic characteristic and its current-voltage (I-V) curve shows a linear behavior, corresp...

Inspired by the great development of graphene, more and more works have been conducted to seek new two-dimensional (2D) materials with Dirac cones. Although 2D Dirac materials possess many novel properties and physics, they are rare compared with the numerous 2D materials. To provide explanation for the rarity of 2D Dirac materials as well as clues in searching for new Dirac systems, here we review the recent theoretical aspects of various 2D Dirac materials, including graphe...

Triphosphides, with a chemical formula of XP$_3$ (X is a group IIIA, IVA, or VA element), have recently attracted much attention due to their great potential in several applications. Here, using density functional theory calculations, we describe for the first time the structural and electronic properties of the bulk bismuth triphosphide (BiP$_3$). Phonon spectra and molecular dynamics simulations confirm that the 3D crystal of BiP$_3$ is a metal thermodynamically stable with...

Phosphorene has been rediscovered recently, establishing itself as one of the most promising two dimensional group-V elemental monolayers with direct band gap, high carrier mobility, and anisotropic electronic properties. In this letter, the buckling and its effect on the electronic properties in phosphorene are investigated by using molecular dynamics simulations and complemented by density functional theory calculations. We find that phosphorene shows superior out-of-plane ...

Recent success in synthesizing two-dimensional borophene on silver substrate attracts strong interest in exploring its possible extraordinary physical properties. By using the density functional theory calculations, we show that borophene is highly stretchable along the transverse direction. The strain-to-failure in the transverse direction is nearly twice as that along the longitudinal direction. The straining induced flattening and subsequent stretch of the flat borophene a...