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Nature of Point Defects in Single-Layer MoS2 Supported on Au(111)
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2020-05-19 , DOI: 10.1021/acs.jpcc.0c01477 Francesco Tumino 1 , Carlo Spartaco Casari 1 , Andrea Li Bassi 1 , Sergio Tosoni 2
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2020-05-19 , DOI: 10.1021/acs.jpcc.0c01477 Francesco Tumino 1 , Carlo Spartaco Casari 1 , Andrea Li Bassi 1 , Sergio Tosoni 2
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The interaction between molybdenum disulfide monolayers and gold is studied by combining scanning tunneling microscopy (STM) measurements on extended MoS2 films grown by pulsed laser deposition and density functional theory (DFT) calculations. The lattice mismatch between MoS2 and Au leads to the growth of extended monolayer films displaying a noncommensurate lattice with the metal substrate. STM images are also characterized by a high concentration of features related to two kinds of point defects. DFT calculations highlight the role of the local MoS2/Au registry in driving the film–substrate interaction, showing that in the regions of the moiré superlattice where a top coincidence is found, Au atoms are lifted up to some extent as a result of the interaction with the MoS2 film, reducing remarkably the interfacial distance. The combination of ab initio thermodynamics and Tersoff–Hamann simulated images permits us to assign the most commonly observed defect features to single-sulfur vacancies located either on the outer surface or at the interface with gold. This fact has important implications on the conductivity and catalytic properties of this material.
中文翻译：
Au（111）支撑的单层MoS 2的点缺陷性质
通过结合扫描隧道显微镜（STM）对通过脉冲激光沉积法生长的扩展MoS 2膜和密度泛函理论（DFT）计算的研究，研究了二硫化钼单层与金之间的相互作用。MoS 2和Au之间的晶格失配会导致扩展的单层膜的生长，该单层膜与金属基材的晶格不等。STM图像还具有与两种点缺陷有关的特征高度集中的特征。DFT计算突出了本地MoS 2的作用/ Au注册表在驱动膜与底物的相互作用中显示，在与莫斯超晶格最重合的区域，由于与MoS 2膜的相互作用，Au原子在一定程度上被提升，从而显着降低了界面距离。从头算热力学和Tersoff-Hamann模拟图像的结合，使我们可以将最常见的缺陷特征分配给位于外表面或与金的界面处的单硫空位。这一事实对这种材料的电导率和催化性能具有重要意义。
更新日期：2020-05-19
中文翻译：
Au（111）支撑的单层MoS 2的点缺陷性质
通过结合扫描隧道显微镜（STM）对通过脉冲激光沉积法生长的扩展MoS 2膜和密度泛函理论（DFT）计算的研究，研究了二硫化钼单层与金之间的相互作用。MoS 2和Au之间的晶格失配会导致扩展的单层膜的生长，该单层膜与金属基材的晶格不等。STM图像还具有与两种点缺陷有关的特征高度集中的特征。DFT计算突出了本地MoS 2的作用/ Au注册表在驱动膜与底物的相互作用中显示，在与莫斯超晶格最重合的区域，由于与MoS 2膜的相互作用，Au原子在一定程度上被提升，从而显着降低了界面距离。从头算热力学和Tersoff-Hamann模拟图像的结合，使我们可以将最常见的缺陷特征分配给位于外表面或与金的界面处的单硫空位。这一事实对这种材料的电导率和催化性能具有重要意义。
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