Journal
NANO RESEARCH
Volume 8, Issue 4, Pages 1348-1356Publisher
TSINGHUA UNIV PRESS
DOI: 10.1007/s12274-014-0626-5
Keywords
phase transition; biaxial strain; phase diagram; density functional theory (DFT); transition metal dichalcogenide (TMD) materials
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Funding
- National Natural Science Foundation of China [21173007, 11274023]
- National Basic Research Program of China [2012CB921404]
- Institute for Basic Science in Korea
- Ministry of Science, ICT & Future Planning, Republic of Korea [IBS-R011-D1-2015-A00] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)
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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.
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