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Title: High thermoelectric efficiency in monolayer PbI 2 from 300 K to 900 K

Abstract

By using a first-principles approach, monolayer PbI 2 is found to have great potential in thermoelectric applications. The linear Boltzmann transport equation is applied to obtain the perturbation to the electron distribution by different scattering mechanisms. The mobility is mainly limited by the deformation-potential interaction with long-wavelength acoustic vibrations at low carrier concentrations. At high concentrations, ionized impurity scattering becomes stronger. The electrical conductivity and Seebeck coefficient are calculated accurately over various ranges of temperature and carrier concentration. The lattice thermal conductivity of PbI 2, 0.065 W/mK at 300 K, is the lowest among other 2D thermoelectric materials. Such ultralow thermal conductivity is attributed to large atomic mass, weak interatomic bonding, strong anharmonicity, and localized vibrations in which the vast majority of heat is trapped. These electrical and phonon transport properties enable high thermoelectric figure of merit over 1 for both p-type and n-type doping from 300 K to 900 K. A maximum zT of 4.9 is achieved at 900 K with an electron concentration of 1.9X10 12 cm -2. Our work shows exceptionally good thermoelectric energy conversion efficiency in monolayer PbI 2, which can be integrated to the existing photovoltaic devices.

Authors:
 [1];  [1]; ORCiD logo [2]; ORCiD logo [3];  [1];  [1];  [1];  [4];  [1]
  1. Fudan Univ., Shanghai (China)
  2. Fudan Univ., Shanghai (China); Ames Lab. and Iowa State Univ., Ames, IA (United States)
  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); Foundation for Research and Technology (FORTH) (Greece)
Publication Date:
Research Org.:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1556115
Alternate Identifier(s):
OSTI ID: 1497924
Report Number(s):
IS-j 9932
Journal ID: ISSN 2052-1553; ICFNAW
Grant/Contract Number:  
11374063; 11404348; 2013CBA01505; AC02-07CH11358; 320081
Resource Type:
Accepted Manuscript
Journal Name:
Inorganic Chemistry Frontiers (Online)
Additional Journal Information:
Journal Name: Inorganic Chemistry Frontiers (Online); Journal Volume: 6; Journal Issue: 4; Journal ID: ISSN 2052-1553
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Peng, Bo, Mei, Haodong, Zhang, Hao, Shao, Hezhu, Xu, Ke, Ni, Gang, Jin, Qingyuan, Soukoulis, Costas M., and Zhu, Heyuan. High thermoelectric efficiency in monolayer PbI2 from 300 K to 900 K. United States: N. p., 2019. Web. doi:10.1039/c8qi01297k.
Peng, Bo, Mei, Haodong, Zhang, Hao, Shao, Hezhu, Xu, Ke, Ni, Gang, Jin, Qingyuan, Soukoulis, Costas M., & Zhu, Heyuan. High thermoelectric efficiency in monolayer PbI2 from 300 K to 900 K. United States. doi:10.1039/c8qi01297k.
Peng, Bo, Mei, Haodong, Zhang, Hao, Shao, Hezhu, Xu, Ke, Ni, Gang, Jin, Qingyuan, Soukoulis, Costas M., and Zhu, Heyuan. Sat . "High thermoelectric efficiency in monolayer PbI2 from 300 K to 900 K". United States. doi:10.1039/c8qi01297k.
@article{osti_1556115,
title = {High thermoelectric efficiency in monolayer PbI2 from 300 K to 900 K},
author = {Peng, Bo and Mei, Haodong and Zhang, Hao and Shao, Hezhu and Xu, Ke and Ni, Gang and Jin, Qingyuan and Soukoulis, Costas M. and Zhu, Heyuan},
abstractNote = {By using a first-principles approach, monolayer PbI2 is found to have great potential in thermoelectric applications. The linear Boltzmann transport equation is applied to obtain the perturbation to the electron distribution by different scattering mechanisms. The mobility is mainly limited by the deformation-potential interaction with long-wavelength acoustic vibrations at low carrier concentrations. At high concentrations, ionized impurity scattering becomes stronger. The electrical conductivity and Seebeck coefficient are calculated accurately over various ranges of temperature and carrier concentration. The lattice thermal conductivity of PbI2, 0.065 W/mK at 300 K, is the lowest among other 2D thermoelectric materials. Such ultralow thermal conductivity is attributed to large atomic mass, weak interatomic bonding, strong anharmonicity, and localized vibrations in which the vast majority of heat is trapped. These electrical and phonon transport properties enable high thermoelectric figure of merit over 1 for both p-type and n-type doping from 300 K to 900 K. A maximum zT of 4.9 is achieved at 900 K with an electron concentration of 1.9X1012 cm-2. Our work shows exceptionally good thermoelectric energy conversion efficiency in monolayer PbI2, which can be integrated to the existing photovoltaic devices.},
doi = {10.1039/c8qi01297k},
journal = {Inorganic Chemistry Frontiers (Online)},
number = 4,
volume = 6,
place = {United States},
year = {2019},
month = {2}
}

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Works referenced in this record:

Organometal Halide Perovskites as Visible-Light Sensitizers for Photovoltaic Cells
journal, May 2009

  • Kojima, Akihiro; Teshima, Kenjiro; Shirai, Yasuo
  • Journal of the American Chemical Society, Vol. 131, Issue 17, p. 6050-6051
  • DOI: 10.1021/ja809598r

Efficient Hybrid Solar Cells Based on Meso-Superstructured Organometal Halide Perovskites
journal, October 2012


Organometal Perovskite Light Absorbers Toward a 20% Efficiency Low-Cost Solid-State Mesoscopic Solar Cell
journal, July 2013

  • Park, Nam-Gyu
  • The Journal of Physical Chemistry Letters, Vol. 4, Issue 15, p. 2423-2429
  • DOI: 10.1021/jz400892a

Perovskites: The Emergence of a New Era for Low-Cost, High-Efficiency Solar Cells
journal, October 2013

  • Snaith, Henry J.
  • The Journal of Physical Chemistry Letters, Vol. 4, Issue 21, p. 3623-3630
  • DOI: 10.1021/jz4020162

Organolead Halide Perovskite: New Horizons in Solar Cell Research
journal, February 2014

  • Kim, Hui-Seon; Im, Sang Hyuk; Park, Nam-Gyu
  • The Journal of Physical Chemistry C, Vol. 118, Issue 11, p. 5615-5625
  • DOI: 10.1021/jp409025w

Carbon Nanotube/Polymer Composites as a Highly Stable Hole Collection Layer in Perovskite Solar Cells
journal, September 2014

  • Habisreutinger, Severin N.; Leijtens, Tomas; Eperon, Giles E.
  • Nano Letters, Vol. 14, Issue 10, p. 5561-5568
  • DOI: 10.1021/nl501982b

The emergence of perovskite solar cells
journal, July 2014

  • Green, Martin A.; Ho-Baillie, Anita; Snaith, Henry J.
  • Nature Photonics, Vol. 8, Issue 7, p. 506-514
  • DOI: 10.1038/nphoton.2014.134

Perovskite Solar Cells Keep On Surging
journal, May 2014


Sequential deposition as a route to high-performance perovskite-sensitized solar cells
journal, July 2013

  • Burschka, Julian; Pellet, Norman; Moon, Soo-Jin
  • Nature, Vol. 499, Issue 7458, p. 316-319
  • DOI: 10.1038/nature12340

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

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


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