NIMTE OpenIR  > 2018专题
Chemical intuition for high thermoelectric performance in monolayer black phosphorus, alpha-arsenene and aW-antimonene
Peng, Bo; Zhang, Hao; Shao, Hezhu; Xu, Ke; Ni, Gang; Li, Jing; Zhu, Heyuan; Soukoulis, Costas M.
2018
发表期刊JOURNAL OF MATERIALS CHEMISTRY A
卷号6期号:5页码:2018-2033
摘要Identifying materials with intrinsically high thermoelectric performance remains a challenge even with the aid of a high-throughput search. Here, using a chemically intuitive approach based on the bond-orbital theory, three anisotropic 2D group-V materials (monolayer black phosphorus, alpha-arsenene, and aW-antimonene) are identified as candidates for high thermoelectric energy conversion efficiency. Concepts, such as bond length, bond angle, and bond strength, are used to explain the trends in their electronic properties, such as the band gap and the effective mass. Our first principles calculations confirm that high carrier mobilities and large Seebeck coefficients can be obtained at the same time in these materials, due to complex Fermi surfaces originating from the anisotropic structures. An intuitive understanding of how the bonding character affects phonon transport is also provided with emphasis on the importance of bonding strength and bond anharmonicity. High thermoelectric performance is observed in these materials. Our approach provides a powerful tool to identify new thermoelectric materials and evaluate their transport properties.
关键词Ultralow Thermal-conductivity Carrier Mobility 1st-principles Prediction Electronic-structure Theoretical Predictions Phonon-scattering Layer Phosphorene Blue Phosphorus Power-factor Band-gap
学科领域Chemistry ; Energy & Fuels ; Materials Science
语种英语
文献类型期刊论文
条目标识符http://ir.nimte.ac.cn/handle/174433/16822
专题2018专题
推荐引用方式
GB/T 7714
Peng, Bo,Zhang, Hao,Shao, Hezhu,et al. Chemical intuition for high thermoelectric performance in monolayer black phosphorus, alpha-arsenene and aW-antimonene[J]. JOURNAL OF MATERIALS CHEMISTRY A,2018,6(5):2018-2033.
APA Peng, Bo.,Zhang, Hao.,Shao, Hezhu.,Xu, Ke.,Ni, Gang.,...&Soukoulis, Costas M..(2018).Chemical intuition for high thermoelectric performance in monolayer black phosphorus, alpha-arsenene and aW-antimonene.JOURNAL OF MATERIALS CHEMISTRY A,6(5),2018-2033.
MLA Peng, Bo,et al."Chemical intuition for high thermoelectric performance in monolayer black phosphorus, alpha-arsenene and aW-antimonene".JOURNAL OF MATERIALS CHEMISTRY A 6.5(2018):2018-2033.
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