High thermoelectric performance of the distorted bismuth(110) layer

Literature Information

Publication Date 2016-06-01
DOI 10.1039/C6CP01958G
Impact Factor 3.676
Authors

L. Cheng, H. J. Liu, J. Zhang, J. Wei, J. H. Liang, P. H. Jiang, D. D. Fan, L. Sun, J. Shi


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Abstract

The thermoelectric properties of the distorted bismuth(110) layer are investigated using first-principles calculations combined with the Boltzmann transport equation for both electrons and phonons. To accurately predict the electronic and transport properties, the quasiparticle corrections with the GW approximation of many-body effects have been explicitly included. It is found that a maximum ZT value of 6.4 can be achieved for n-type systems, which essentially stemmed from the weak scattering of electrons. Moreover, we demonstrate that the distorted Bi layer retains high ZT values in relatively broad regions of both temperature and carrier concentration. Our theoretical work emphasizes that the deformation potential constant characterizing the electron–phonon scattering strength is an important paradigm for searching high thermoelectric performance materials.

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DOI: 10.1039/C7PY90034A

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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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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