Ligand induced structure and property changes of 1T-MoS2

文献情報

出版日 2019-04-05

DOI 10.1039/C9CP00917E

インパクトファクター 3.676

著者

Yaoyao Linghu, Na Li, Yaping Du, Chao Wu

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要旨

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.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.