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
Source PublicationJOURNAL OF MATERIALS CHEMISTRY A
Volume6Issue:5Pages:2018-2033
AbstractIdentifying 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.
KeywordUltralow Thermal-conductivity Carrier Mobility 1st-principles Prediction Electronic-structure Theoretical Predictions Phonon-scattering Layer Phosphorene Blue Phosphorus Power-factor Band-gap
Subject AreaChemistry ; Energy & Fuels ; Materials Science
Language英语
Document Type期刊论文
Identifierhttp://ir.nimte.ac.cn/handle/174433/16822
Collection2018专题
Recommended Citation
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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