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

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.
Authors:
 [1] ; ORCiD logo [2] ; ORCiD logo [3] ;  [1] ;  [1] ; ORCiD logo [1] ;  [1] ;  [4]
  1. Department of Optical Science and Engineering; Key Laboratory of Micro and Nano Photonic Structures; Ministry of Education; Fudan University; Shanghai 200433
  2. 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
  3. Ningbo Institute of Materials Technology and Engineering; Chinese Academy of Sciences; Ningbo 315201; China
  4. Ames Lab. and Iowa State Univ., Ames, IA (United States). Dept. of Physics and Astronomy; Inst. of Electronic Structure and Laser (IESL)
Publication Date:
Report Number(s):
IS-J-9574
Journal ID: ISSN 2050-7488; JMCAET; TRN: US1801657
Grant/Contract Number:
11374063; 11404348; AC02-07CH11358; 320081; 2013CBA01505
Type:
Accepted Manuscript
Journal Name:
Journal of Materials Chemistry. A
Additional Journal Information:
Journal Volume: 6; Journal Issue: 5; Journal ID: ISSN 2050-7488
Publisher:
Royal Society of Chemistry
Research Org:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; National Natural Science Foundation of China (NNSFC); National Basic Research Program of China; European Research Council (ERC)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 30 DIRECT ENERGY CONVERSION
OSTI Identifier:
1422766

Peng, Bo, Zhang, Hao, Shao, Hezhu, Xu, Ke, Ni, Gang, Li, Jing, Zhu, Heyuan, and Soukoulis, Costas M. Chemical intuition for high thermoelectric performance in monolayer black phosphorus, α-arsenene and aW-antimonene. United States: N. p., Web. doi:10.1039/C7TA09480A.
Peng, Bo, Zhang, Hao, Shao, Hezhu, Xu, Ke, Ni, Gang, Li, Jing, Zhu, Heyuan, & Soukoulis, Costas M. Chemical intuition for high thermoelectric performance in monolayer black phosphorus, α-arsenene and aW-antimonene. United States. doi:10.1039/C7TA09480A.
Peng, Bo, Zhang, Hao, Shao, Hezhu, Xu, Ke, Ni, Gang, Li, Jing, Zhu, Heyuan, and Soukoulis, Costas M. 2017. "Chemical intuition for high thermoelectric performance in monolayer black phosphorus, α-arsenene and aW-antimonene". United States. doi:10.1039/C7TA09480A. https://www.osti.gov/servlets/purl/1422766.
@article{osti_1422766,
title = {Chemical intuition for high thermoelectric performance in monolayer black phosphorus, α-arsenene and aW-antimonene},
author = {Peng, Bo and Zhang, Hao and Shao, Hezhu and Xu, Ke and Ni, Gang and Li, Jing and Zhu, Heyuan and Soukoulis, Costas M.},
abstractNote = {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.},
doi = {10.1039/C7TA09480A},
journal = {Journal of Materials Chemistry. A},
number = 5,
volume = 6,
place = {United States},
year = {2017},
month = {11}
}

Works referenced in this record:

Evaluation of Half-Heusler Compounds as Thermoelectric Materials Based on the Calculated Electrical Transport Properties
journal, October 2008
  • Yang, Jiong; Li, Huanming; Wu, Ting
  • Advanced Functional Materials, Vol. 18, Issue 19, p. 2880-2888
  • DOI: 10.1002/adfm.200701369

High-performance bulk thermoelectrics with all-scale hierarchical architectures
journal, September 2012
  • Biswas, Kanishka; He, Jiaqing; Blum, Ivan D.
  • Nature, Vol. 489, Issue 7416, p. 414-418
  • DOI: 10.1038/nature11439

Ultralow thermal conductivity and high thermoelectric figure of merit in SnSe crystals
journal, April 2014
  • Zhao, Li-Dong; Lo, Shih-Han; Zhang, Yongsheng
  • Nature, Vol. 508, Issue 7496, p. 373-377
  • DOI: 10.1038/nature13184

Superior Thermal Conductivity of Single-Layer Graphene
journal, March 2008
  • Balandin, Alexander A.; Ghosh, Suchismita; Bao, Wenzhong
  • Nano Letters, Vol. 8, Issue 3, p. 902-907
  • DOI: 10.1021/nl0731872

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

Ultrahigh power factor and thermoelectric performance in hole-doped single-crystal SnSe
journal, November 2015