Biphenylene monolayer as a two-dimensional nonbenzenoid carbon allotrope: a first-principles study

Abstract

In a very recent accomplishment, the two-dimensional form of biphenylene network (BPN) has been fabricated. Motivated by this exciting experimental result on 2D layered BPN structure, herein we perform detailed density-functional theory-based first-principles calculations, in order to gain insight into the structural, mechanical, electronic and optical properties of this promising nanomaterial. Our theoretical results reveal the BPN structure is constructed from three rings of tetragon, hexagon and octagon, meanwhile the electron localization function shows very strong bonds between the C atoms in the structure. The dynamical stability of BPN is verified via the phonon band dispersion calculations. The mechanical properties reveal the brittle behavior of BPN monolayer. The Young’s modulus has been computed as 0.1 TPa, which is smaller than the corresponding value of graphene, while the Poisson’s ratio determined to be 0.26 is larger than that of graphene. The band structure is evaluated to show the electronic features of the material; determining the BPN monolayer as metallic with a band gap of zero. The optical properties (real and imaginary parts of the dielectric function, and the absorption spectrum) uncover BPN as an insulator along the zz direction, while owning metallic properties in xx and yy directions. We anticipate that our discoveries will pave the way to the successful implementation of this 2D allotrope of carbon in advanced nanoelectronics.

Two-dimensional biphenylene: a promising anchoring material for lithium-sulfur batteries

“…The BPN sheet possesses a carbon lattice with a rectangular primitive unit cell formed by six C atoms having tetragon, hexagon, and octagon rings. The optimized lattice constants of the BPN sheet are 4.51 Å and 3.76 Å, consistent with the previous study 24 . The electron localization function along the (0 0 1) plane shows the underlying characteristics of C–C bonds (see Fig.…”

“…The biphenylene (BPN), a planar fully sp 2 -hybridized allotrope of carbon, is recently synthesized 22 where carbon atoms in BPN are arranged in square, hexagonal, and octagonal rings. It is metallic with a Dirac cone above the Fermi level, suggesting high carrier mobility and good conductivity 23 . Also, it shows a planar lattice which is one key factor for the design of batteries with a fast charge/discharge rate, so it is expected to exhibit improved performance as a potential anchoring material 24 .…”

“…It is metallic with a Dirac cone above the Fermi level, suggesting high carrier mobility and good conductivity 23 . Also, it shows a planar lattice which is one key factor for the design of batteries with a fast charge/discharge rate, so it is expected to exhibit improved performance as a potential anchoring material 24 . Therefore, the first-principles calculations are carried out to evaluate the potential of 2D BPN sheet as an anchoring material for Li–S batteries.…”

Ultrahigh Electron Thermal Conductivity in T‐Graphene, Biphenylene, and Net‐Graphene

“…Nevertheless, finitetemperature structural relaxations of these allotropes to graphene in stress-free conditions must be considerably hindered by the large kinetic barriers for CC bond rotations. [8,19] Understanding the physical properties of 2D carbon allotropes, including mechanical, [20,21] electronic, [21,22] and optical [23] is a current focus, and some recently reports reveled many intriguing properties such as high-temperature superconductivity [24] and large lithium storage capacity. [17] In view of the ultrahigh thermal conductivity of graphene [25] of phononic Although isolated nonhexagonal carbon rings in graphene are associated with strain relaxation and curvature, dense and ordered arrangements of four-, five-, and eight-membered rings with strained carbon-carbon bonds can tile 2D planar layers.…”

Stability, electronic and magnetic properties of the penta-CoAsSe monolayer: a first-principles and Monte Carlo study

“…Since the discovery of graphene, intensive research efforts have been devoted to developing many promising technological applications based on two-dimensional (2D) crystals, 1–4 in particular, spintronics. 5 Because of its high speed and low power consumption, spintronics is now considered one of the most exciting next-generation information technologies, which uses the spin of electrons for information storage, transport, and processing.…”