Adsorbate induced modulation of strain effects on work functions of a tungsten (100) surface

Literature Information

Publication Date 2019-10-23
DOI 10.1039/C9CP04305E
Impact Factor 3.676
Authors

Tsan-Chuen Leung, Han Hu, An Ju Liu, Ming-Chieh Lin


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Abstract

The effects of strain on the work functions of tungsten surfaces covered with a monolayer of adsorbates have been studied systematically using ab initio density functional theory. It has been found that the strain on tungsten surfaces due to different atomic coverages exhibits very interesting influences on the surface work function. For a clean tungsten surface, a compressive strain more profoundly increases the work function than a tensile strain, and the strain dependence of the work function shows a concave trend. With an atomic coverage of adsorbates, the strain dependence of the work function on the tungsten surface can be dramatically changed or modulated to a linearly increasing, linearly decreasing, convex, or sinusoidal behaviour, depending on the types of atoms. Using the framework of the well-developed surface dipole model [Phys. Rev. B, 2003, 68, 195408], the result of modulation of strain effects on the work function induced by different adsorbates can be well understood and attributed to two contributions, one from the relaxation of the substrate induced by the overlayer and the other from the surface dipole moment. These contributions are strongly correlated with the interlayer distances modulated by the adsorbates and strains. It is found that the O adsorbate-induced modulation of the strain effect on the work function exhibits a strong linear dependence on a uniaxial strain, and this may have applications in reducing the work function of cathodes by applying an external strain.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
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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.

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