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

Abstract

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:
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)
OSTI Identifier:
1422766
Report Number(s):
IS-J-9574
Journal ID: ISSN 2050-7488; JMCAET; TRN: US1801657
Grant/Contract Number:  
11374063; 11404348; AC02-07CH11358; 320081; 2013CBA01505
Resource 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
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 30 DIRECT ENERGY CONVERSION

Citation Formats

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., 2017. 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. Tue . "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}
}

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  • The Journal of Chemical Physics, Vol. 138, Issue 20
  • DOI: 10.1063/1.4806069

The conflicting role of buckled structure in phonon transport of 2D group-IV and group-V materials
journal, January 2017


High pressure effect on structure, electronic structure, and thermoelectric properties of MoS2
journal, January 2013

  • Guo, Huaihong; Yang, Teng; Tao, Peng
  • Journal of Applied Physics, Vol. 113, Issue 1
  • DOI: 10.1063/1.4772616

Enhanced thermoelectric performance of phosphorene by strain-induced band convergence
journal, August 2014


Black phosphorus field-effect transistors
journal, March 2014


Thermoelectric properties of single-layered SnSe sheet
journal, January 2015

  • Wang, Fancy Qian; Zhang, Shunhong; Yu, Jiabing
  • Nanoscale, Vol. 7, Issue 38
  • DOI: 10.1039/C5NR03813H

From Bonding Asymmetry to Anharmonic Rattling in Cu 12 Sb 4 S 13 Tetrahedrites: When Lone-Pair Electrons Are Not So Lonely
journal, May 2015

  • Lai, Wei; Wang, Yuxing; Morelli, Donald T.
  • Advanced Functional Materials, Vol. 25, Issue 24
  • DOI: 10.1002/adfm.201500766

High thermoelectric performance in two-dimensional graphyne sheets predicted by first-principles calculations
journal, January 2015

  • Tan, Xiaojian; Shao, Hezhu; Hu, Tianqi
  • Physical Chemistry Chemical Physics, Vol. 17, Issue 35
  • DOI: 10.1039/C5CP03466C

Thermal conductivities of phosphorene allotropes from first-principles calculations: a comparative study
journal, July 2017


High Thermoelectric Performance SnTe–In 2 Te 3 Solid Solutions Enabled by Resonant Levels and Strong Vacancy Phonon Scattering
journal, November 2015


Structure of the valence bands of zinc-blende-type semiconductors
journal, April 1975