The effect of lithium adsorption on the formation of 1T-MoS2 phase based on first-principles calculation
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- 作者：Yuanliao Zheng ; Yan Huang ; yhuang@mail.sitp.ac.cn" class="auth_mail" title="E-mail the corresponding author ; Haibo Shu ; Xiaohao Zhou ; Jiayi Ding ; Xiaoshuang Chen ; xschen@mail.sitp.ac.cn" class="auth_mail" title="E-mail the corresponding author ; Wei Lu
- 关键词：First principles ; Molybdenum disulfide ; Phase-transition
- 刊名：Physics Letters A
- 出版年：2016
- 出版时间：29 April 2016
- 年：2016
- 卷：380
- 期：20
- 页码：1767-1771
- 全文大小：1967 K
文摘
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The transformation of MoS2 from semiconducting to metallic phases is elucidated on the essence of the electron transfer.
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The relationship between Li coverage and phase transition barrier is obtained.
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The decomposing of Lithiated 1T-MoS2 at a high concentration of Li adsorption is explained.
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The results can be helpful to obtaining experimentally the stable 1T-MoS2 structure.