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Title: High thermoelectric efficiency in monolayer PbI2 from 300 K to 900 K

Abstract

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.

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 Lab., 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. https://www.osti.gov/servlets/purl/1556115.
@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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