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.
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)。
