Abstract:Arsenene and antimonene are predicted to have 2.49 and 2.28 eV band gaps, which have aroused intense interest in the two-dimensional (2D) semiconductors for nanoelectronic and optoelectronic devices. Here, the hydrogenated arsenenes are reported to be planar magnet and 2D Dirac materials based on comprehensive first-principles calculations. The semi-hydrogenated (SH) arsenene is found to be a quasi-planar magnet, while the fully hydrogenated (FH) arsenene is a planar Dirac material. The buckling height of pris… Show more
“…a = b. The optimized lattice parameter a and the buckling height h between the two sublayers are a = 3.61Å and h = 1.40Å respectively, which are in good agreement with previous theoretical results [19,38]. The calculated lattice parameters and bond characteristics of β-antimonene are also shown and compared in Table 2.…”
Section: Optimized Structures Of αAnd β-Arsenene/antimonenesupporting
Recently a stable monolayer of antimony in buckled honeycomb structure called antimonene was successfully grown on 3D topological insulator Bi 2 Te 3 and Sb 2 Te 3 , which displays semiconducting properties. By first principle calculations, we systematically investigate the phononic, electronic and optical properties of α− and β− allotropes of monolayer arsenene/antimonene. We investigate the dynamical stabilities of these four materials by considering the phonon dispersions. The obtained electronic structures reveal the direct band gap of monolayer α−As/Sb and indirect band gap of β−As/Sb. Significant absorption is observed in α−Sb, which can be used as a broad saturable absorber.
“…a = b. The optimized lattice parameter a and the buckling height h between the two sublayers are a = 3.61Å and h = 1.40Å respectively, which are in good agreement with previous theoretical results [19,38]. The calculated lattice parameters and bond characteristics of β-antimonene are also shown and compared in Table 2.…”
Section: Optimized Structures Of αAnd β-Arsenene/antimonenesupporting
Recently a stable monolayer of antimony in buckled honeycomb structure called antimonene was successfully grown on 3D topological insulator Bi 2 Te 3 and Sb 2 Te 3 , which displays semiconducting properties. By first principle calculations, we systematically investigate the phononic, electronic and optical properties of α− and β− allotropes of monolayer arsenene/antimonene. We investigate the dynamical stabilities of these four materials by considering the phonon dispersions. The obtained electronic structures reveal the direct band gap of monolayer α−As/Sb and indirect band gap of β−As/Sb. Significant absorption is observed in α−Sb, which can be used as a broad saturable absorber.
“…In addition, we also performed the spin-polarization calculations to examine whether H-As-X sheets possess the magnetic properties. Our results suggest that H-As-X sheets are nonmagnetic, which is consistent with other double-side decorated arsenenes, but different from single-side decorated arsenene that has a small magnetic moment of 0.92 μ
B
26 . In what follows, we will reveal the reason why the Dirac character disappears and the direct band gap is formed in H-As-X sheets.Figure 3Band structure of the H-As-X sheets ( a ) without SOC and ( b ) with SOC.…”
Based on first-principles calculations including spin-orbit coupling, we investigated the stability and electronic structure of unexplored double-side decorated arsenenes. It has been found that these new double-side decorated arsenenes, which we call “hydrogen-arsenene-halogen (H-As-X, X is halogen)”, are dynamically stable via the phonon dispersion calculations except H-As-F sheets. In particular, all of H-As-X nanosheets are direct band gap semiconductors with a strong dispersion near the Fermi level, which is substantially different from the previous works of double-side decorated arsenenes with zero band gaps. Our results reveal a new route to change the band gap of arsenene from indirect to direct. Furthermore, we also studied bilayer, trilayer, and multilayer H-As-Cl sheets to explore the effects of the layer number. The results indicate that bilayer, trilayer, and multilayer H-As-Cl sheets display novel electronic structure, namely multi-Dirac cones character, and the Dirac character depends sensitively on the layer number. It is noted that the frontier states near the Fermi level are dominantly controlled by the top and bottom layers in trilayer and multilayer H-As-Cl sheets. Our findings may provide the valuable information about the new double-side decorated arsenene sheets in various practical applications in the future.
nanomaterials have been discovered and extensively studied, such as metal oxides, [9] transition-metal dichalcogenides (TMDs), [10][11][12] layered double hydroxides (LDHs), [13,14] 2D covalent organic frameworks (COFs), [15,16] 2D metal-organic frameworks (MOFs), [17,18] silicene, [19] germanene, [20,21] black phosphorene, [22][23][24] arsenene, [25][26][27][28] stanene, [29] borophene, [30,31] carbon nitride, [32,33] hexagonal boron nitride, [34][35][36] and Mxene, [37][38][39] etc. As an emerging class of nanoscale materials, 2D nanomaterials show unprecedented properties that are unparalleled compared to their corresponding bulk materials, which gives these materials promising applications in a wide range of areas, including high-speed electronic and optical devices, actuators and sensors, energy conversion and storage devices, DNA sequencing, and so on.
The exponential increase in research focused on two-dimensional (2D) metal oxides has offered an unprecedented opportunity for their use in energy conversion and storage devices, especially for promising next-generation rechargeable batteries, such as lithium-ion batteries (LIBs) and sodium-ion batteries (NIBs), as well as some post-lithium batteries, including lithium-sulfur batteries, lithium-air batteries, etc. The introduction of well-designed 2D metal oxide nanomaterials into next-generation rechargeable batteries has significantly enhanced the performance of these energy-storage devices by providing higher chemically active interfaces, shortened ion-diffusion lengths, and improved in-plane carrier-/charge-transport kinetics, which have greatly promoted the development of nanotechnology and the practical application of rechargeable batteries. Here, the recent progress in the application of 2D metal oxide nanomaterials in a series of rechargeable LIBs, NIBs, and other post lithium-ion batteries is reviewed relatively comprehensively. Current opportunities and future challenges for the application of 2D nanomaterials in energy-storage devices to achieve high energy density, high power density, stable cyclability, etc. are summarized and outlined. It is believed that the integration of 2D metal oxide nanomaterials in these clean energy devices offers great opportunities to address challenges driven by increasing global energy demands.
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