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WIREs Comput Mol Sci
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Theoretical studies on tunable electronic structures and potential applications of two‐dimensional arsenene‐based materials

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Research efforts in the area of two‐dimensional (2D) arsenene‐based materials have been fueled up recently due to similarities in honeycomb atomic structures and differences in physical and chemical properties between arsenene and graphene. The pioneering prediction of monolayered arsenene in 2015 and successful synthesis of multilayered arsenene nanoribbons in 2016 have promoted intensive subsequent studies, especially in the theoretical aspect. Density functional theory computations not only revealed desirable fundamental band gap, structural stability, and high carrier mobility of various arsenene‐based materials but also suggested promising applications in future optoelectronic and thermoelectric devices, as well as in the quantum spin Hall devices via surface functionalization and modulation of interlayer interactions. With an aim to present a comprehensive review on the tunable electronic structures of 2D arsenene‐based materials, our focus is placed on the tailoring routes through surface functionalization to modify the electronic and optoelectronic properties of the arsenenes. An emphasis is also given to recent progress in designing topological states in arsenene monolayers. The challenges and outlooks are also laid out in aspects of experimental fabrication, device performance, and arsenene‐based chemical reactions. This article is categorized under: Structure and Mechanism > Computational Materials Science Electronic Structure Theory > Density Functional Theory
Schematic illustration of 2D arsenene‐based nanomaterials and their electronic structure properties
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(a) The imaginary dielectric function of b‐As monolayer. (Reprinted with permission from Reference . Copyright 2016 American Physical Society) (b) and (c) Figure of merit varied with respect to the carrier concentration at 300 K along zigzag and armchair direction, respectively. (d) and (e) Temperature dependence of ZTmax along zigzag and armchair charge transport direction for w‐As monolayer. (Reprinted with permission from Referenec . Copyright 2016 American Chemical Society)
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(a)–(d) Variation curves of binding energy and band gap with interlayer distance d of b‐As/MoS2, b‐As/WS2, b‐As/MoSe2 and b‐As/WSe2, respectively. (e) and (f) Variation curves of band gaps with electric field and biaxial strain for various heterostructures. Purple, yellow, and blue balls denote As, X, and M atoms, respectively. (Reprinted with permission from Reference . Copyright 2017 American Chemical Society)
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(a) and (b) Band structures bilayered AsF with AA‐ and AB‐stacking. Band decomposed charge density isosurfaces of CBM and VBM without (left) and with the SOC (right) are also given. The isovalue is 0.005 e/Bohr3. (Reprinted with permission from Reference . Copyright 2017 Springer‐Verlag Berlin Heidelberg)
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(a) and (b) Optimized structures and SOC band structures under 6% tensile strain of AsO/h‐BN quantum well. (c) Schematic illustration for the BN/AsO/BN heterostructure. (Reprinted with permission from Reference . Copyright 2017 American Physical Society)
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(a)–(c) Band structures (left), orbital‐resolved electronic band structures (middle) and the decomposed charge density isosurfaces (right) of AsF, AsOH, and AsCH3 monolayers, respectively. (d) The AsF armchair nanoribbon. (e) Band structure of the AsF armchair nanoribbon with the width of 8.8 nm. (f) The parities of occupied bands at four time‐reversal‐invariant momenta (TRIMs) for the AsF monolayer. (Reprinted with permission from Reference . Copyright 2017 Royal Society of Chemistry)
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Charge density distributions at the Γ point of band structures for (a) α‐As (1.2 and 1.5 V/Å), (b) β‐As (1.2 and 1.5 V/Å), (c) γ‐As (0.7 and 1.0 V/Å), and (d) δ‐As (0.6 and 0.9 V/Å). Band inversions under external electric fields are given in the right panels within each figure. The spin‐resolved bands with the SOC switched on at the Γ point are displayed in each inset. The SOC band gap of α‐, γ‐, and δ‐As along the ΓY direction is 6, 1.8, and 6 meV, respectively. β‐As monolayer exhibits 15 meV SOC band gap along the ΓK direction. (Reprinted with permission from Reference . Copyright 2016 American Physical Society)
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(a)–(c) Top and side views of AA‐, ABS‐, and ABGa‐stacked A/G heterostructures. As, Ga, and S atoms are denoted in pink, seagreen, and yellow colors, respectively. (d)–(f) Band structures of arsenene, GaS, and the corresponding A/G heterostructure calculated at HSE06 level. (Reprinted with permission from Reference . Copyright 2016 Royal Society of Chemistry)
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The optimized configurations and band structures of bilayered arsenene. (a) and (b) The structures of AA‐stacked b‐As or w‐As bilayer and the related geometric parameters. (c) and (d) Band structures of b‐As and w‐As bilayers obtained by Perdew‐Burke‐Eruzerhof–spin‐orbit coupling (PBE‐SOC) and Heyd‐Scuseria‐Ernzerhof (HSE‐SOC) functionals. (Reprinted with permission from Reference . Copyright 2016 American Physical Society)
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The structures of armchair and zigzag As nanoribbons. The Na (Nz) denotes the number of the repeated units across the nanoribbon width
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The schematic illustration of functionalized arsenene (AsR) with chemical decoration of R= H, F/Cl/Br/I, O, OH, CH3, etc
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(a) Spin densities of various TM‐doped arsenene. The majority and minority spin densities are depicted by purple and yellow isosurfaces. (Reprinted with permission from Reference . Copyright 2016 Springer Nature) (b) Optimized configurations along with the simulated STM images of various defect systems. The relative heights are represented by the color bars. (Reprinted with permission from Reference . Copyright 2017 Royal Society of Chemistry)
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(a) Transmission electron microscope (TEM) images of the multilayer arsenene/InN/InAs. (Reprinted with permission from Reference . Copyright 2016 American Chemical Society) (b) the schematically predicted light‐assisted exfoliation of multilayered arsenene. (c)–(h) the dihedral angle, interlayer distance and the corresponding average results of time evolutions in 20 independent RMD simulations for the arsenene‐AB/AB‐OC10H21‐arsenene hybrids. (Reprinted with permission from Reference . Copyright 2017 Royal Society of Chemistry)
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Illustrations of geometric structures of (a) buckled, (b) puckered, (c) planar, (d) tricycle‐shaped, and (e) s/o‐As arsenenes in the top and side views. The unit cells are denoted by blue dashed lines
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