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Ligand induced structure and property changes of 1T-MoS2

机译：配体诱导的结构和性能变化1T-MOS2

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摘要

Stabilizing metastable 1T-MoS2 sheets is significant for their potential applications. In this work, we investigate the influence of surface adsorption of a series of functional groups (including -H, -O, -SH, -NH2, -CH3, -CF3, -SCH3 and -OCH3) on the structural and electronic properties of 1T-MoS2 by using first-principles calculations. Strong adsorptions of these functional groups eventually transform 1T-related MoS2 monolayers into the 1T' phase (featuring zigzag Mo-Mo chains). The adsorptions of functional groups on 1T'-MoS2 monolayers highly prefer half of the surface sites (the St sites) and try to form adsorbate pairs at the St sites of the second nearest neighbors, which means that the study of surface-decorated 1T'-MoS2 monolayers should not be based on randomly generated configurations. Factors like the type of functional group as well as its coverage and configurations make the relationship between the structure of the adsorbate-MoS2 complex and its electronic properties (e. g. band gap) unclear, which implies that the band gap engineering through surface adsorption is unpredictable.
机译：稳定亚稳的1T-MOS2片材对于它们的潜在应用具有重要意义。在这项工作中，我们研究了一系列官能团（包括-H，-O，-SH，-NH2，-CH3，-CF3，-SCH3和-OCH3）对结构和电子性质的影响1T-MOS2通过使用第一原理计算。这些官能团的强吸附最终将1T相关的MOS2单层转变为1T'相（以Z字形Mo-Mo链为特征）。官能团在1T'-MOS2单层上的函数高度更喜欢表面位点（ST位点）的一半，并尝试在第二最近邻居的ST位点形成吸附对对，这意味着表面装饰的1T'的研究-MOS2单层不应基于随机生成的配置。像功能组类型的因素以及其覆盖范围和配置的因素​​使得吸附物 - MOS2复合物的结构与其电子特性（例如带隙）不清楚，这意味着通过表面吸附的带隙工程是不可预测的。

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    Linghu Yaoyao; Li Na; Du Yaping; Wu Chao;

  • 作者单位

    Xi An Jiao Tong Univ Frontier Inst Sci &

    Technol Xian 710054 Shaanxi Peoples R China;

    Xi An Jiao Tong Univ Frontier Inst Sci &

    Technol Xian 710054 Shaanxi Peoples R China;

    Nankai Univ Ctr Rare Earth &

    Inorgan Funct Mat Tianjin Key Lab Rare Earth Mat &

    Applicat Sch Mat Sci &

    Engn Natl Inst Adv Mat 38 Tongyan Rd Haihe Educ Pk Tianjin 300350 Peoples R China;

    Xi An Jiao Tong Univ Frontier Inst Sci &

    Technol Xian 710054 Shaanxi Peoples R China;

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  • 正文语种 eng
  • 中图分类 物理学;化学;
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