Two dimensional allotropes of arsenene with a wide range of high and anisotropic carrier mobility

Abstract

Considering the rapid development of experimental techniques for fabricating 2D materials in recent years, various monolayers are expected to be experimentally realized in the near future.Motivated by the recent research activities focused on the honeycomb arsenene monolayers, stability and carrier mobility of non-honeycomb and porous allotropic arsenene are determined using first principles calculations. In addition to five honeycomb structures of arsenene, a total of eight other structures are considered in this study. An extensive analysis comprising energetics, phonon spectra and mechanical properties confirms that these structures are energetically and dynamically stable. All these structures are semiconductors with a broad range of band gap varying from ~1 eV to ~2.5 eV. Significantly, these monolayer allotropes possess anisotropic carrier mobilities as high as several hundred cm 2 V -1 s -1 which is comparable with the well-known 2D materials such as black phosphorene and monolayer MoS2. Combining such broad band gaps and superior carrier mobilities, these monolayer allotropes can be promising candidates for the superior performance of the next generation nanoscale devices. We further explore these monolayer allotropes for photocatalytic water splitting and find that arsenene monolayers have potential for usage as visible light driven photocatalytic water splitting.

New Pentaoctite Phase of Group‐V Nanostructures

“…The calculated indirect bandgap is 1.53 eV in agreement with previous calculations. [ 38 ] HSE indirect has been reported to be 2.89 eV. [ 16 ] Furthermore, a freestanding monolayer of hexagonal As has negative frequencies and therefore though the structure is energetically stable, it is dynamically not stable.…”

Novel two-dimensional monoelemental and ternary materials: growth, physics and application

“…2D ε-arsenene and β-arsenene can exhibit a direct bandgap semiconductor of 2.47 eV and 2.49 eV, respectively [75]. Based on hybrid functional results (the equation of GW-Bethe-Salpeter), the calculated optical bandgap of arsenene is only 1.6 eV because of the significant exciton effect, whereas fewlayered or multilayered ε-arsenic and β-arsenic deliver an indirect bandgap down to 0.72 eV and 1.58 eV by HSE06 level theoretical calculation, respectively (see Figure 1I) [66]. It is well known that the band structure of 2DLMs is subjected to mechanical strain, including compression and tensile strain.…”

Xenes as an Emerging 2D Monoelemental Family: Fundamental Electrochemistry and Energy Applications

“…Notably, 2D group-V materials with a rhombohedral layered structure, have a larger buckling height than their group-IV counterparts, which can mainly be because one additional electron in the heavy pnictogens including As, Sb, and Bi increases the degeneracy of electronic states. [30,87] With increasing buckling height, the overlap of the pz orbitals and the strength of the π bond increases accordingly. Furthermore, the strength of π bonding can directly determine mechanical properties.…”