功能化异质结：非对称MXene/mTMDC- 大数跨境

两江科技评论

2019-02-18

导读：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与机电工程学院的刘焕明及中科院宁波工业技术研究所的陈亮教授共同领导的团队，使用第一原理计算研究了各种aMXene/mTMDC组合，并以电子结构和材料

本文转载自公众号：万银推荐 npj计算材料学

MXene是一类2D无机化合物单分子层，由一叠“金属-碳-金属”原子平面构成（M为Ti、V、Nb、Ta、Ti0.5Nb0.5和V0.5Cr0.5），与能源转换、储能、水净化、化学传感器、光电催化或电催化、生物医学应用等工业密切相关。本研究模拟设计了具有高界面内置电场的非对称MXene/单层过渡金属二硫族化物（mTMDC）通用二维单分子双层异质结。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与机电工程学院的刘焕明及中科院宁波工业技术研究所的陈亮教授共同领导的团队，使用第一原理计算研究了各种aMXene/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。其中的aMXene是没有顶部或底部电负性原子平面的MXene，具有高偶极矩。可通过aMXene/mTMDC的特定组成调谐偶极场，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。研究给出了几种该类双层膜的模拟设计，有望用于自旋电子学、微电子学/光电子学和催化/光催化领域。该文近期发表于npj Computational Materials 5:16(2019)。

Summary

Functionalized Heterojunctions: Asymmetric MXene/mTMDC

A new 2D single-molecule bilayer heterojunctions of asymmetric MXene/mTMDC is designed. MXene is a family of 2D inorganic compound monolayer consisting of a stack of "metal-carbon-metal" atomic planes (M represents transitional metal elements), and shares excellent industrial relevance to energy conversion, energy storage, water purification, chemical sensors, photo- or electro-catalysis, and biomedical applications. mTMDC is a single-layertransition metal dichalcogenide with a high interfacial built-in electric field. A team led by Professors Baihai Li and Woon-Ming Lau from the University of Electronic Science and Technology of China, and Professor Liang Chen from the Ningbo Institute of Industrial Technology, Chinese Academy of Sciences, used the first principle calculation to study various aMXene/mTMDC combinations and extracted a combination of electronic structure and material property databases to meet the functional application needs. Among them, aMXene is a MXene without top or bottom electronegative atomic plane but with a high dipole moment. The dipole field tunable by the specific composition of aMXene/mTMDC is leveraged to engineer unusual band structures, band alignments, and charge redistribution/injectionin the bilayer. Simulation design of several such 2D heterojunctions are provided for possible use in spintronics, microelectronics/optoelectronics, and catalysis/photocatalysis.This article was recently published in npj Computational Materials5:16(2019).

原文Abstract及其翻译

Asymmetric MXene/monolayer transition metal dichalcogenide heterostructures for functional applications (非对称MXene /单层过渡金属二硫属化物异质结的功能化应用)

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.

摘要本研究模拟了具有高界面内置电场的非对称MXene /单层过渡金属二硫族化物（aMXene /mTMDC）的二维（2D）异质结，其中aMXene是指将顶部或底部电负性原子平面去掉的MXene。aMXene的非对称结构设计诱导了垂直于2D平面的高偶极矩。尽管aMXene中未钝化的金属原子是不稳定的、正电性的，但将它们与aMXene/mTMDC双层中的电负性硫属元素化物原子偶联，即可解决这一缺陷。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的能带结构、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。