Asymmetric MXene/monolayer transition metal dichalcogenide heterostructures for functional applications

被引：23
|
作者：
Li, Baihai [1 ,2 ]
Guo, Haoran [2 ]
Wang, Yunrui [2 ]
Zhang, Wenxu [1 ]
Zhang, Qiuju [3 ]
Chen, Liang [3 ]
Fan, Xiaoli [4 ]
Zhang, Wanli [1 ]
Li, Yanrong [1 ]
Lau, Woon-Ming [5 ,6 ]
机构：
[1] Univ Elect Sci & Technol China, State Key Lab Elect Thin Films & Integrated Devic, Chengdu 611731, Sichuan, Peoples R China
[2] Univ Elect Sci & Technol China, Sch Mat & Energy, Chengdu 611731, Sichuan, Peoples R China
[3] Chinese Acad Sci, Ningbo Inst Ind Technol, Ningbo 315201, Zhejiang, Peoples R China
[4] Northwestern Polytech Univ, Sch Mat Sci & Engn, Xian 710072, Shanxi, Peoples R China
[5] Univ Elect Sci & Technol China, Sch Mechatron Engn, Chengdu 611731, Sichuan, Peoples R China
[6] Univ Sci & Technol Beijing, Ctr Green Innovat, Sch Math & Phys, Beijing 100083, Peoples R China
来源：
NPJ COMPUTATIONAL MATERIALS | 2019年 / 5卷 / 1期
基金：
中国国家自然科学基金;
关键词：
ATOMIC LAYER DEPOSITION; MONOLAYER MOS2; HYDROGEN EVOLUTION; TI3C2X2; X; NANOSHEETS; FILMS; EXFOLIATION; MORPHOLOGY; SURFACES; GRAPHENE;
D O I：
10.1038/s41524-019-0155-6
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
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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页数：8
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