Element-selective resonant state in M-doped SnTe (M = Ga, In, and Tl)

文献情報

出版日 2016-07-04

DOI 10.1039/C6CP03688K

インパクトファクター 3.676

著者

X. J. Tan, G. Q. Liu, J. T. Xu, H. Z. Shao, J. Jiang, H. C. Jiang

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要旨

The band engineering of M-doped SnTe (M = Ga, In, and Tl) is investigated by using first-principles calculations. Being consistent with experimental measurements, our calculations found that Ga doping hardly changes the valence band, while In doping introduces an obvious resonant state near the Fermi level. The resonant state is demonstrated to be from the anti-bonding of In-s and Te-p orbitals. Unexpectedly, no resonant state was observed in Tl-doped SnTe, indicating the nonmonotonic behavior of the Ga–In–Tl series. We show that the absence of the resonant state in Tl-doped SnTe is due to the downward shift of the Tl-s orbital, which may be attributed to the effect of lanthanide contraction. The increase of the Seebeck coefficient in In-doped SnTe is numerically confirmed by Boltzmann transport calculations. Moreover, we find that the mutually matched resonant state location and valence band separation is the key precondition for the combination of the resonant state and band convergence in SnTe. A further enhanced Seebeck coefficient (∼230 μV K−1) and ZT value (1.8 at 920 K) are predicted in codoped SnTe by In–Hg, owing to the synergy of two kinds of band engineering.

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.

Element-selective resonant state in M-doped SnTe (M = Ga, In, and Tl)

文献情報

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掲載誌

Physical Chemistry Chemical Physics

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