Ultra-low thermal conductivity and high thermoelectric performance of monolayer BiP3: a first principles study

文献情報

出版日 2021-08-20

DOI 10.1039/D1CP01383A

インパクトファクター 3.676

著者

Hengyu Yang

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要旨

The thermoelectric properties of monolayer triphosphide BiP3 are studied via first principles calculations and Boltzmann transport equation. First, the Seebeck coefficient, electrical conductivity and electron thermal conductivity at different temperatures are calculated using the Boltzmann transport equation with relaxation time approximation. It has been observed that BiP3 has a large power factor (265 × 10−4 W K−2 m−1, 700 K). Then, by analyzing the second-order interatomic force constant (IFCS), the atomic structure and phonon dispersion were studied, and the thermal conductivity of monolayer BiP3 was predicted in the temperature range of 300–800 K, and it was found that it had a very low thermal conductivity (2.13 W m−1 K−1) at room temperature. The thermal conductivity is mainly contributed by the branches of acoustics along in-plane transverse (TA). Finally, the maximum ZT value of monolayer BiP3 is 3.06 at 700 K, when the electron doping concentration is 2.35 × 1011 cm−2, which indicates that it is a promising thermoelectric material.

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.

Ultra-low thermal conductivity and high thermoelectric performance of monolayer BiP3: a first principles study

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