Chemical intuition for high thermoelectric performance in monolayer black phosphorus, α-arsenene and aW-antimonene

Peng, Bo; Zhang, Hao; Shao, Hezhu; Xu, Ke; Ni, Gang; Li, Jing; Zhu, Heyuan; Soukoulis, Costas M.

doi:10.1039/C7TA09480A

Title: Chemical intuition for high thermoelectric performance in monolayer black phosphorus, α-arsenene and aW-antimonene

Journal Article · Tue Nov 21 00:00:00 EST 2017 · Journal of Materials Chemistry. A

DOI:https://doi.org/10.1039/C7TA09480A· OSTI ID:1422766

Peng, Bo ^[1];

^[2];

^[3]; Xu, Ke ^[1]; Ni, Gang ^[1];

^[1]; Zhu, Heyuan ^[1]; Soukoulis, Costas M. ^[4]

Department of Optical Science and Engineering; Key Laboratory of Micro and Nano Photonic Structures; Ministry of Education; Fudan University; Shanghai 200433
Department of Optical Science and Engineering; Key Laboratory of Micro and Nano Photonic Structures; Ministry of Education; Fudan University; Shanghai 200433; Ames Lab. and Iowa State Univ., Ames, IA (United States). Dept. of Physics and Astronomy
Ningbo Institute of Materials Technology and Engineering; Chinese Academy of Sciences; Ningbo 315201; China
Ames Lab. and Iowa State Univ., Ames, IA (United States). Dept. of Physics and Astronomy; Inst. of Electronic Structure and Laser (IESL)

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, α-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. In conclusion, our approach provides a powerful tool to identify new thermoelectric materials and evaluate their transport properties.

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Research Organization:: Ames Lab., Ames, IA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; National Natural Science Foundation of China (NSFC); National Basic Research Program of China; European Research Council (ERC)

Grant/Contract Number:: 11374063; 11404348; AC02-07CH11358; 320081; 2013CBA01505

OSTI ID:: 1422766

Report Number(s):: IS-J-9574; JMCAET; TRN: US1801657

Journal Information:: Journal of Materials Chemistry. A, Vol. 6, Issue 5; ISSN 2050-7488

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 85 works

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Ultrasensitive plasmonic biosensors based on halloysite nanotubes/MoS ₂ /black phosphorus hybrid architectures Jia, Guang Yi; Huang, Zhen Xian; Zhang, Yong Liang Journal of Materials Chemistry C, Vol. 7, Issue 13 https://doi.org/10.1039/c9tc00271e	journal	January 2019
Two Dimensional Allotropes of Arsenene with Wide Range of High and Anisotropic Carrier Mobility Jamdagni, Pooja; Thakur, Anil; Kumar, Ashok arXiv https://doi.org/10.48550/arxiv.1811.09376	text	January 2018

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