npj:功能化异质结—非对称MXene/mTMDC的设计
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来自电子科技大学电子薄膜与集成器件国家重点实验室的李白海教授与机电工程学院的刘焕明教授及中科院宁波材料所的 陈亮教授共同领导的团队,使用第一原理计算,编制了异质结的设计规则,包括化学成分的选择和aMXene/mTMDC的稳定合成路线,研究了各种aMXene/单层过渡金属二硫族化物(mTMDC)组合,并以电子结构和材料属性数据库提取出满足功能化应用需求的组合。
其2D单分子双层异质结中的aMXene,具有顶部或底部电负性原子平面的MXene。aMXene的不对称结构设计导致垂直于2D分子平面具有高偶极矩。aMXene/mTMDC双层中的金属与电负性硫属元素化物原子偶联,可使组合保持稳定。通过aMXene/mTMDC的特定组成,可调谐偶极场,以便在双层中设计特殊能带结构、能带对准和电荷再分布/注入。研究给出了几种aMXene/mTMDC双层膜的模拟设计,可用于自旋电子学、微电子学/光电子学和催化/光催化领域。相同的设计概念还可应以开发其他aMXene/2D单层异质结。
该文近期发表于npj Computational Materials 5: 16 (2019),英文标题与摘要如下,点击左下角“阅读原文”可以自由获取论文PDF。
Asymmetric MXene/monolayer transition metal dichalcogenide heterostructures for functional applications
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.
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