Atomscopic of ripple origins for two-dimensional monolayer transition metal dichalcogenides

作     者：Haitao Yu Mingzi Sun Xiao Wu Cheuk Hei Chan Bolong Huang Zhong Lin Wang Haitao Yu;Mingzi Sun;Xiao Wu;Cheuk Hei Chan;Bolong Huang;Zhong Lin Wang

作者机构：CAS Center for Excellence in NanoscienceBeijing Institute of Nanoenergy and NanosystemsChinese Academy of SciencesBeijing 100083China School of Nanoscience and TechnologyUniversity of Chinese Academy of SciencesBeijing 100049China Department of Applied Biology and Chemical TechnologyThe Hong Kong Polytechnic UniversityKowloon 999077Hong KongChina Research Centre for Carbon-Strategic CatalysisThe Hong Kong Polytechnic UniversityKowloon 999077Hong KongChina School of Materials Science and EngineeringGeorgia Institute of TechnologyAtlantaGeorgia 30332USA 

出 版 物：《Nano Research》 (纳米研究（英文版）)

年 卷 期：2024年第17卷第3期

页      面：2136-2144页

核心收录：

学科分类：08[工学] 0805[工学-材料科学与工程（可授工学、理学学位）] 080502[工学-材料学] 

基　　金：support from the National Key R&D Program of China(No.2021YFA1501101) the National Natural Science Foundation of China/Research Grant Council of Hong Kong Joint Research Scheme(No.N_PolyU502/21) the funding for Projects of Strategic Importance of The Hong Kong Polytechnic University(Project Code:1-ZE2V) the Shenzhen Fundamental Research Scheme-General Program(No.JCYJ20220531090807017) the Natural Science Foundation of Guangdong Province(No.2023A1515012219) the Departmental General Research Fund(Project Code:ZVUL)from The Hong Kong Polytechnic University 

主　　题：two-dimensional(2D)materials ripples strain effect charge carrier correlation inversion optoelectronic properties 

摘      要：During the development of ultrathin two-dimensional(2D)materials,the appearance of ripples has been widely ***,the formation mechanisms and their influences are still rarely investigated,especially their contributions to the electronic structures and optical *** compensate for the knowledge gap,we have carried out comprehensive theoretical studies on the monolayer WSe_(2) with a series of ripple structures from 0 to 12Åin different lattice *** sensitivity of the formation energy,band structures,electronic structures,and optical properties to the ripple structures have been performed systematically for the first *** formation of ripples in Armchair and zigzag simultaneously are more energetically favorable,leading to more flexible optimizations of the optoelectronic *** improved charge-locking effect and extension of absorption ranges indicate the significant role of ripple *** spontaneous formation of ripples is associated with orbital rearrangements and structural *** leads to the unique charge carrier correlate inversion between W-5d and Se-4p orbitals,resulting in the pinning of the Fermi *** work has supplied significant references to understand ultrathin 2D structures and benefit their future developments and applications in high-performance optoelectronic devices.