Phase Transition of MoS2 Bilayer Structures

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• 作者：Mohnish Pandey ; Pallavi Bothra ; Swapan K. Pati
• 刊名：Journal of Physical Chemistry C
• 出版年：2016
• 出版时间：February 25, 2016
• 年：2016
• 卷：120
• 期：7
• 页码：3776-3780
• 全文大小：313K
• ISSN：1932-7455

文摘

In the present study, using density functional calculations we have investigated a possible mechanism for the structural phase transition of the semiconducting bilayer 2H-MoS₂ via lithiation. The results indicate that the addition of lithium to the bilayer 2H-MoS₂ transforms the bilayer to a heterostructure of the 2H and 1T structures instead of a complete conversion to the 1T bilayer structure. Therefore, we propose that the desired synthesis of the 1T-MoS₂ from the bulk 2H-MoS₂ takes place through the hybrid 2H–1T structure. Our finding gives physical insight into the experimentally described microscopic mechanism of the phase transition in MoS₂ and enriches the atomic scale understanding of the interaction of MoS₂ with the alkali ions and other transition-metal dichalcogenides manifesting a similar phase transition.