Thermal transport properties of antimonene: an ab initio study

文献信息

发布日期 2016-10-20

DOI 10.1039/C6CP06088A

影响因子 3.676

作者

Shudong Wang, Wenhua Wang, Guojun Zhao

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摘要

Searching for low thermal conductivity materials is crucial for thermoelectric devices. Here we report on the phonon transport properties of recently fabricated single layer antimony, antimonene [Ares, et al., Adv. Mater., 2016, 28, 6332]. Ab initio calculations in combination with the Boltzmann transport equation (BTE) for phonons show that antimonene has a low lattice thermal conductivity (15.1 W m−1 K−1 at 300 K), indicating its potential thermoelectric applications. The low lattice thermal conductivity is due to its small group velocity, low Debye temperature and large buckling height. We also investigate in detail the mode contributions to total thermal conductivity and find at low frequency that the longitudinal acoustic (LA) branch dominates the thermal conductivity. Moreover, we show that the lattice thermal conductivity of antimonene can further be reduced by minimizing the sample size. Our findings open the field for thermoelectric applications based on antimonene.

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来源期刊

Physical Chemistry Chemical Physics

CiteScore: 5.5

自引率: 10.3%

年发文量: 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.