磁性
单层
材料科学
剥脱关节
相变
过渡金属
铁磁性
相(物质)
凝聚态物理
密度泛函理论
磁矩
Crystal(编程语言)
化学物理
结晶学
纳米技术
石墨烯
物理
计算化学
化学
催化作用
有机化学
生物化学
计算机科学
程序设计语言
作者
Hui Zhang,Limin Liu,Woon‐Ming Lau
出处
期刊:Journal of materials chemistry. A, Materials for energy and sustainability
[The Royal Society of Chemistry]
日期:2013-01-01
卷期号:1 (36): 10821-10821
被引量:189
摘要
Among dozens of layered transition metal dichalcogenides (TMDs), VS2 has attracted particular interest due to its intrinsic magnetism and potential applications as a high-performance functional nanomaterial. The phase stability and electronic properties of the typical crystal structures of both monolayer and bulk VS2 are carefully investigated based on first-principle calculations. The results reveal that the relative stability between different phases is greatly affected by the thickness of the layers and the temperature. Below room temperature, both bulk and monolayer VS2 prefer to exhibit the hexagonal (H) structure instead of the trigonal (T) structure. Interestingly, at room temperature, although the H monolayer VS2 remains more stable than the T-VS2, the bulk T-VS2 becomes more stable than H-VS2. These results reveal that a phase transition between H and T will occur on changing either the thickness of the slab or the temperature. Furthermore, the different crystal structures (H and T) exhibit significantly distinct magnetism: the bulk T-VS2 has the lowest magnetism (0.31 μB), while the monolayer H-VS2 has the largest magnetism (about 1.00 μB) among the structures. Most importantly, our results reveal that the magnetism will increase sharply on the exfoliation of monolayer VS2 from the bulk at room temperature because of the phase transition from T to H. The present results provide an efficient way to modulate the magnetic moment through controlling the crystal structure and the thickness of the VS2 nanosheets.
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