Asymmetric MXene/monolayer transition metal dichalcogenide heterostructures for functional applications View Full Text


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Article Info

DATE

2019-02-05

AUTHORS

Baihai Li, Haoran Guo, Yunrui Wang, Wenxu Zhang, Qiuju Zhang, Liang Chen, Xiaoli Fan, Wanli Zhang, Yanrong Li, Woon-Ming Lau

ABSTRACT

A versatile two-dimensional (2D) molecular bilayer heterostructure of asymmetric MXene/monolayer transition metal dichalcogenide (aMXene/mTMDC) with a high interfacial built-in electric field is here simulated, where aMXene is an aMXene with the top or bottom electronegative atom plane of MXene removed. The asymmetric structural design of aMXene leads to a high dipole moment perpendicular to the 2D molecular plane. Although the unpassivated metal atoms in the aMXene are unstable and electropositive, coupling them to the electronegative chalcogenide atoms in an aMXene/mTMDC bilayer resolves this deficiency. The dipole field tunable by the specific composition of aMXene/mTMDC is leveraged to engineer unusual band structures, band alignments, and charge redistribution/injection in the bilayer. The simulated design of several aMXene/mTMDC bilayers for possible use in spintronics, microelectronics/optoelectronics, and catalysis/photocatalysis are shown. More... »

PAGES

16

References to SciGraph publications

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    26 schema:description A versatile two-dimensional (2D) molecular bilayer heterostructure of asymmetric MXene/monolayer transition metal dichalcogenide (aMXene/mTMDC) with a high interfacial built-in electric field is here simulated, where aMXene is an aMXene with the top or bottom electronegative atom plane of MXene removed. The asymmetric structural design of aMXene leads to a high dipole moment perpendicular to the 2D molecular plane. Although the unpassivated metal atoms in the aMXene are unstable and electropositive, coupling them to the electronegative chalcogenide atoms in an aMXene/mTMDC bilayer resolves this deficiency. The dipole field tunable by the specific composition of aMXene/mTMDC is leveraged to engineer unusual band structures, band alignments, and charge redistribution/injection in the bilayer. The simulated design of several aMXene/mTMDC bilayers for possible use in spintronics, microelectronics/optoelectronics, and catalysis/photocatalysis are shown.
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    33 schema:keywords Asymmetric MXene/monolayer transition metal dichalcogenide heterostructures
    34 MXene
    35 MXene/monolayer transition metal dichalcogenide
    36 MXene/monolayer transition metal dichalcogenide heterostructures
    37 aMXene
    38 aMXene leads
    39 aMXene/
    40 aMXene/mTMDC bilayer
    41 alignment
    42 applications
    43 asymmetric MXene/monolayer transition metal dichalcogenide
    44 asymmetric structural design
    45 atom plane
    46 atoms
    47 band alignment
    48 band structure
    49 bilayer heterostructures
    50 bilayers
    51 bottom electronegative atom plane
    52 catalysis/photocatalysis
    53 chalcogenide atoms
    54 composition
    55 deficiency
    56 design
    57 dichalcogenide heterostructures
    58 dichalcogenides
    59 dipole field
    60 dipole moment perpendicular
    61 electric field
    62 electronegative atom plane
    63 electronegative chalcogenide atoms
    64 field
    65 functional applications
    66 heterostructures
    67 high dipole moment perpendicular
    68 injection
    69 lead
    70 mTMDC bilayer
    71 metal atoms
    72 metal dichalcogenide heterostructures
    73 metal dichalcogenides
    74 microelectronics/optoelectronics
    75 molecular bilayer heterostructure
    76 molecular plane
    77 moment perpendicular
    78 monolayer transition metal dichalcogenide heterostructures
    79 monolayer transition metal dichalcogenides
    80 optoelectronics
    81 perpendicular
    82 photocatalysis
    83 plane
    84 possible use
    85 redistribution/injection
    86 simulated design
    87 specific composition
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    89 structural design
    90 structure
    91 transition metal dichalcogenide heterostructures
    92 transition metal dichalcogenides
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