Asymmetric MXene/monolayer transition metal dichalcogenide heterostructures for functional applications

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

作者机构：State Key Laboratory of Electronic Thin Films and Integrated DevicesUniversity of Electronic Science and Technology of China611731 ChengduSichuanChina School of Materials and EnergyUniversity of Electronic Science and Technology of China611731 ChengduSichuanChina Ningbo Institute of Industrial TechnologyChinese Academy of Sciences315201 NingboZhejiangChina School of Material Science and EngineeringNorthwestern Polytechnical University710072 Xi’anShanxiChina School of Mechatronics EngineeringUniversity of Electronic Science and Technology of China611731 ChengduSichuanChina Center for Green InnovationSchool of Mathematics and PhysicsUniversity of Science and Technology Beijing100083 BeijingChina 

出 版 物：《npj Computational Materials》 (计算材料学（英文）)

年 卷 期：2019年第5卷第1期

页      面：1024-1031页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 0805[工学-材料科学与工程（可授工学、理学学位）] 070303[理学-有机化学] 0703[理学-化学] 0701[理学-数学] 0801[工学-力学（可授工学、理学学位）] 0702[理学-物理学] 0812[工学-计算机科学与技术（可授工学、理学学位）] 

基　　金：This work was supported by National Key R&D Program of China(No.2017YFB0406403) National Natural Science Foundation of China(Grant No.51872306) Open Foundation of State Key Laboratory of Electronic Thin Films and Integrated Devices(KFJJ201607) Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund(the second phase,No.U1501501) the program for Ningbo municipal science and technology innovative research team(2015B11002) 

主　　题：monolayer transition dipole 

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 *** asymmetric structural design of aMXene leads to a high dipole moment perpendicular to the 2D molecular *** 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 *** 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 *** simulated design of several aMXene/mTMDC bilayers for possible use in spintronics,microelectronics/optoelectronics,and catalysis/photocatalysis are shown.