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WIREs Comput Mol Sci
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Growth control, interface behavior, band alignment, and potential device applications of 2D lateral heterostructures

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Two‐dimensional (2D) lateral heterostructures open a new avenue for intentional design of novel 2D devices with superior electronic and optoelectronic properties. Since 2012, many groups have successfully synthesized lateral graphene/h‐BN heterostructures on metal substrates and the fabrication of in‐plane heterostructures of transition metal dichalcogenides has also been reported since 2014. In this review, we first present an overview on recent progress of the experimental fabrications of 2D lateral heterostructures, along with the growth mechanism from atomistic simulations. The atomic structures of interfaces, electronic and thermal transport properties across interfaces for some 2D lateral heterojunctions are then discussed. Our current theoretical understanding on the band alignments and electronic properties as well as potential device applications of these lateral heterostructures are summarized. Finally, we give a perspective on this fast‐growing field. WIREs Comput Mol Sci 2018, 8:e1353. doi: 10.1002/wcms.1353

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  • Structure and Mechanism > Computational Materials Science
Two strategies to synthesize graphene/h‐BN lateral heterostructures. (a) The high‐resolution transmission electron microscope image and atomic model of the synthesized BNC hybrid film by one‐step method. (Reprinted with permission from Ref . Copyright 2010 Nature Publishing Group). (b) Schematic illustration of two‐step method and scanning tunneling microscope (STM) images of as‐prepared h‐BN/graphene lateral heterostructures. (Reprinted with permission from Ref . Copyright 2014 American Chemical Society). (c) Schematic illustration of the substitution method to prepare graphene/h‐BN or graphene/h‐BNC/h‐BN heterostructures. (Reprinted with permission from Ref . Copyright 2014 Nature Publishing Group).
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Schematic illustration for 2D lateral heterostructures with A/B (a), A/AB/B (b), and AA/A (c) structures.
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Optical image for the WSe2/MoS2 pn junction device. Scale bar: 4 μm. (C) Electrical transport curves (I versus V) with and without light exposure (1 mW/cm2), showing the presence of a pn junction and photovoltaic effect. (Reprinted with permission from Ref . Copyright 2015 The American Association for the Advancement of Science).
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(a) Calculated band alignment for MX2 (M = Mo, W; X = S, Se, Te) monolayers. Solid (dashed) lines are obtained by PBE (HSE06). The dotted lines indicate the water reduction (H+/H2) and oxidation (H2O/O2) potentials. The vacuum level is taken as zero reference. Charge densities of VBM (b) and CBM (c) states for monolayer WX2/MoX2 lateral heterostructures with common X. (Reprinted with permission from Ref . Copyright 2013 AIP Publishing).
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Band alignments of graphene/h‐BN (left) and MoS2/WS2 (right) lateral heterostructures at Schottky‐Mott limit and Anderson limit, respectively. Vacuum level is shown as dashed line.
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(a) Schematic models for 2D interface (upper) in 3D metal/semiconductor heterostructures and 1D interface (lower) in 2D lateral heterostructures. Interfacial energy change eVint versus supercell length L (b) and supercell thickness H (c) for G/BN. In (b) L = 8.52 nm for ZZ and 9.84 nm for AC and H = 4.5 nm; in (c) L = 11.54 nm for ZZ and 6.38 nm for AC; Dashed lines in (b) are the results from dipole model for Graphene/h‐BN (G/BN). (d) Supercell length needed to reach Schottky‐Mott limit in lateral graphene/h‐BN junction (left) and Anderson limit in MoS2/WS2 junction (right) with deviation of eVint less than 0.05 eV. (Reprinted with permission from Ref . Copyright 2017 IOP Publishing Ltd).
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Electron density of states (DOS) of armchair MoS2/WSe2 lateral heterojunction. (a) Defectless interface. (b) Interface with one W/Mo swap defect. (c) Alloy‐like interface. (d, e) Interfaces with all of the W/Mo and all of the Se/S atoms swapped. (f) Colors legend. The structures of the interfaces are shown as insets. (Reprinted with permission from Ref . Copyright 2017 American Chemical Society).
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(left) STM image of graphene/h‐BN heterostructure (VT = −0.183 V; IT = 2.134 nA) and the point‐to‐point dI/dV curves (right) measured along the marked locations across the linking boundary. (Reprinted with permission from Ref . Copyright 2014 American Chemical Society).
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(a) Schematics for atomic structures, thermodynamic stabilities and electronic properties of graphene/h‐BN heterostructures with pZZ (left) and cZZ (right) zigzag interfaces. (b) Band structures for graphene/h‐BN heterostructures with pZZ (left) and cZZ (right) zigzag interfaces. The Fermi energy is set as zero. (Reprinted with permission from Ref . Copyright 2016 American Chemical Society).
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Three strategies to synthesize TMD lateral heterostructures. (a) SEM image (scale bar 10 μm) and high‐resolution annular dark‐field scanning transmission electron microscope (STEM) image (scale bar 2 nm) of MoS2/WS2 lateral heterostructures synthesized by one‐step method. (Reprinted with permission from Ref . Copyright 2014 Nature Publishing Group). (b) Atomic picture for the formation process of WSe2/MoS2 heterojunction by two‐step method (upper) and STM images of the as‐grown junction (lower). (Reprinted with permission from Ref . Copyright 2015 The American Association for the Advancement of Science). (c) Schematic illustration of the substitution method to prepare MoS2/MoSe2 heterostructures (Reprinted with permission from Ref . Copyright 2015 Nature Publishing Group).
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Growth mechanism of graphene/h‐BN lateral heterostructure. (a) Scanning electron microscope (SEM) images and corresponding schematics of graphene grown on h‐BN domains under a low carbon concentration (left) and a high carbon concentration (right). A low concentration induces lateral heterostructure, while a high concentration leads to vertical heterostructure. (Reprinted with permission from Ref . Copyright 2013 American Chemical Society). (b) Atomic model of graphene nucleation along h‐BN edge on Cu(111) surface and evolution of formation energy versus number of carbon atoms. (c) Effective nucleation ratio of graphene at N‐terminated h‐BN edge (JN/JN*) and Cu terrace (JCu/JCu*) versus temperature (T) or h‐BN coverage (σ) under different chemical potential of carbon source (Δμ). (b and c: reprinted with permission from Ref . Copyright 2017 The Royal Society of Chemistry). (d) STM images of synthesized h‐BN/graphene interfaces depending on different nucleation site of h‐BN; models and formation energies (eV/atom) of h‐BN clusters nucleated at Re step, graphene edge and Re terrace, respectively. (Reprinted with permission from Ref . Copyright 2017 American Chemical Society).
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