Enhanced thermoelectric efficiency in ferromagnetic silicene nanoribbons terminated with hydrogen atoms

Literature Information

Publication Date 2014-05-01
DOI 10.1039/C4CP01039F
Impact Factor 3.676
Authors

K. Zberecki, R. Swirkowicz, M. Wierzbicki


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Abstract

Using ab initio methods we calculate thermoelectric and spin thermoelectric properties of silicene nanoribbons with bare, mono-hydrogenated and di-hydrogenated edges. Asymmetric structures, in which one edge is either bare or di-hydrogenated while the other edge is mono-hydrogenated (0H–1H and 2H–1H nanoribbons), have a ferromagnetic ground state and display remarkable conventional and spin thermoelectric properties. Strong enhancement of the thermoelectric efficiency, both conventional and spin ones, results from a very specific band structure of such nanoribbons, where one spin channel is blocked due to an energy gap while the other spin channel is highly conductive. In turn, 0H–2H and 2H–2H nanoribbons (with one edge being either bare or di-hydrogenated and the other edge being di-hydrogenated) are antiferromagnetic in the ground state. Accordingly, the corresponding spin channels are equivalent, and only conventional thermoelectric effects can occur in these nanoribbons.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 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.

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