论文标题
第一原理的结构，热力学和拉曼光谱。
Structure, Thermodynamics, and Raman Spectroscopy of Rhenium-Doped Bulk MoS$_2$ from First Principles
论文作者
论文摘要
众所周知，掺杂MOS $ _2 $可以改变电子，结构和摩擦学特性。重新掺杂的MOS $ _2 $以前主要以单层或几层形式进行了研究，但也可能与多层或散装形式的应用相关。在这项工作中，我们使用密度函数理论来探索重新掺杂MOS $ _2 $的结构，相位稳定性和拉曼光谱。我们考虑了在不同位置存在的掺杂剂的可能性，并提供了最有可能的地点的实验区分特征：Mo-subledral和四面体（T-）插入。我们通过使用原始材料中的原子拉曼张量来证明和基准一种一种一般方法，用于计算具有状态金属密度的掺杂材料的拉曼光谱。将此方法应用于金属重掺杂的结构，我们发现拉曼活性峰的特征变化，具体取决于掺杂剂的位置：$ _ {\ rm 1g} $和e $ _ {\ rm 1g} $和e $ _ {\ rm 2g}^1 $ peacs for Redshift for Redshift for Redshift for Redshift for Redshift for Redshift for Redshift for Redshift for Redshifts （有时伴随着一个较小的红移峰）对于e $ _ {\ rm 2g}^1 $ peaks在mo取代的情况下，可用于识别实验样品中的掺杂位点。我们分析引起这些转变的相互作用。
Doping MoS$_2$ with Re is known to alter the electronic, structural, and tribological properties. Re-doped MoS$_2$ has been previously mainly studied in monolayer or few-layer form, but can also be relevant for applications in many-layer or bulk form. In this work, we use density functional theory to explore the structure, phase stability, and Raman spectrum of bulk Re-doped MoS$_2$. We consider the possibility of the Re dopant existing at different locations and provide experimentally distinguishable characteristics of the most likely sites: Mo-substitution and tetrahedral (t-) intercalation. We demonstrate and benchmark a general approach to calculate Raman spectra of doped materials with metallic densities of states by using atomic Raman tensors from the pristine material. Applying this method to the metallic Re-doped structures, we find characteristic shifts in the Raman-active peaks depending on Re dopant position: redshifts in both A$_{\rm 1g}$ and E$_{\rm 2g}^1$ peaks in the t-intercalated case versus a redshift for A$_{\rm 1g}$ and blueshift (sometimes accompanied by a smaller redshifted peak) for E$_{\rm 2g}^1$ peaks in the Mo-substituted case, which can be used to identify the dopant sites in experimental samples. We analyze the interactions giving rise to these shifts.
