Origin of high thermoelectric performance with a wide range of compositions for BixSb2−xTe3 single quintuple layers

Literature Information

Publication Date 2018-12-10
DOI 10.1039/C8CP06534A
Impact Factor 3.676
Authors

Zhen Li, Siyu Han, Yuanchun Pan, Jian Zhou, Huibin Xu


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Abstract

Composition regulation of semiconductors can engineer the band structures and hence optimize their properties for better applications. Herein, we report a BixSb2−xTe3 (BST) single QL with high ZT values (∼1.2 to ∼1.5) at 300 K across a wide range of compositions 0 < x ≤ 1. The improved description of band structures by the unfold method reveals the multi-valley bands near the Fermi energy. The high power factor of a p-type BST single QL originates from the robust multi-valley character of valence bands. The wide composition range is ensured by the valence band maximum dominated by the antibonding states of Sb–Te2 bonds, which would be affected little by the disorder. The optimal composition for the BST single QL is attributed to the different contributions from Sb and Bi to the valence band edge. This work paves the way for the further combination of a large power factor and low thermal conductivity across a wide range of compositions.

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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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