Asymmetric MXene/monolayer transition metal dichalcogenide heterostructures for functional applications
Asymmetric MXene/monolayer transition metal dichalcogenide heterostructures for functional applications
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用于功能应用的不对称 MXene/单层过渡金属二硫属化物异质结构
DOI：
10.1038/s41524-019-0155-6
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发表时间：
2019-02-05
影响因子：
9.7
通讯作者：
Lau, Woon-Ming
中科院分区：
文献类型：
--
作者：
Li, Baihai;Guo, Haoran;Lau, Woon-Ming
本文模拟了具有高界面内建电场的非对称MXene/单层过渡金属二硫属化物（aMXene/mTMDC）的通用二维分子双层异质结构，其中aMXene是去除了MXene的顶部或底部电负性原子平面的aMXene。aMXene的不对称结构设计导致垂直于2D分子平面的高偶极矩。尽管aMXene中的未钝化金属原子是不稳定的且带正电的，但将它们与aMXene/mTMDC双层中的带负电的硫族化物原子偶联解决了这一缺陷。利用通过aMXene/mTMDC的特定组成可调谐的偶极场来设计双层中的不寻常能带结构、能带对准和电荷重新分布/注入。几个aMXene/mTMDC双层可能用于自旋电子学，微电子学/光电子学，和催化/光电子学的模拟设计示出。
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.