A density functional theory study of the tunable structure, magnetism and metal-insulator phase transition in VS2 monolayers induced by in-plane biaxial strain

作     者：Min Kan Bo Wang Young Hee Lee Qiang Sun 

作者机构：Department of Materials Science and Engineering Peking University 8eijing 100871 China Center for Integrated Nanostructure Physics Institute for Basic Science Sungkyunkwan University Suwon 440-746 Korea Department of Physics and Department of Energy Science Sungkyunkwan University Suwon 440-746 Korea School of Mathematical Sciences Peking University Beijing 100871 China Center forAppfied Physics and Technology Peking University Beijing 100871 China 

出 版 物：《Nano Research》 (纳米研究（英文版）)

年 卷 期：2015年第8卷第4期

页      面：1348-1356页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 0803[工学-光学工程] 

基　　金：国家自然科学基金 国家973计划 the Institute for Basic Science in Korea 

主　　题：phase transition biaxial strain phase diagram density functional theory(DFT) transition metaldichalcogenide(TMD) materials 

摘      要：We report a density functional theory study of a phase transition of a VS2 monolayer that can be tuned by the in-plane biaxial strain. This results in both a metal-insulator transition and a low spin-high spin magnetic transition. At low temperature, the semiconducting H-phase is stable and large strain （〉3%） is required to provoke the transition. On the other hand, at room temperature （300 K）, only a small tensile strain of 2% is needed to induce the phase transition from the semiconducting H-phase to the metallic T-phase together with the magnetic transition from high spin to low spin. The phase diagram dependence on both strain and temperature is also discussed in order to provide a better understanding of the phase stability of VS2 monolayers.