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

Peng, Bo; Mei, Haodong; Zhang, Hao; Shao, Hezhu; Xu, Ke; Ni, Gang; Jin, Qingyuan; Soukoulis, Costas M.; Zhu, Heyuan

doi:10.1039/c8qi01297k

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

Journal Article · Sat Feb 23 00:00:00 EST 2019 · Inorganic Chemistry Frontiers (Online)

DOI:https://doi.org/10.1039/c8qi01297k· OSTI ID:1556115

Peng, Bo ^[1]; Mei, Haodong ^[1];

^[2];

^[3]; Xu, Ke ^[1]; Ni, Gang ^[1]; Jin, Qingyuan ^[1]; Soukoulis, Costas M. ^[4]; Zhu, Heyuan ^[1]

Fudan Univ., Shanghai (China)
Fudan Univ., Shanghai (China); Ames Lab. and Iowa State Univ., Ames, IA (United States)
Ningbo Institute of Materials Technology and Engineering; Chinese Academy of Sciences; Ningbo 315201; China
Ames Lab. and Iowa State Univ., Ames, IA (United States); Foundation for Research and Technology (FORTH) (Greece)

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.

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Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: USDOE

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

OSTI ID:: 1556115

Alternate ID(s):: OSTI ID: 1497924

Report Number(s):: IS-j 9932; ICFNAW

Journal Information:: Inorganic Chemistry Frontiers (Online), Vol. 6, Issue 4; ISSN 2052-1553

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 25 works

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ShengBTE: A solver of the Boltzmann transport equation for phonons Li, Wu; Carrete, Jesús; A. Katcho, Nebil Computer Physics Communications, Vol. 185, Issue 6 https://doi.org/10.1016/j.cpc.2014.02.015	journal	June 2014
Phonons and related crystal properties from density-functional perturbation theory Baroni, Stefano; de Gironcoli, Stefano; Dal Corso, Andrea Reviews of Modern Physics, Vol. 73, Issue 2 https://doi.org/10.1103/RevModPhys.73.515	journal	July 2001
Phonon transport properties of two-dimensional group-IV materials from ab initio calculations Peng, Bo; Zhang, Hao; Shao, Hezhu Physical Review B, Vol. 94, Issue 24 https://doi.org/10.1103/PhysRevB.94.245420	journal	December 2016
The conflicting role of buckled structure in phonon transport of 2D group-IV and group-V materials Peng, Bo; Zhang, Dequan; Zhang, Hao Nanoscale, Vol. 9, Issue 22 https://doi.org/10.1039/C7NR00838D	journal	January 2017
In-Plane Anisotropic Thermal Conductivity of Few-Layered Transition Metal Dichalcogenide Td-WTe ₂ Chen, Yu; Peng, Bo; Cong, Chunxiao Advanced Materials, Vol. 31, Issue 7 https://doi.org/10.1002/adma.201804979	journal	December 2018
Titanium Trisulfide Monolayer: Theoretical Prediction of a New Direct-Gap Semiconductor with High and Anisotropic Carrier Mobility Dai, Jun; Zeng, Xiao Cheng Angewandte Chemie, Vol. 127, Issue 26 https://doi.org/10.1002/ange.201502107	journal	May 2015
Concerted Rattling in CsAg ₅ Te ₃ Leading to Ultralow Thermal Conductivity and High Thermoelectric Performance Lin, Hua; Tan, Gangjian; Shen, Jin‐Ni Angewandte Chemie, Vol. 128, Issue 38 https://doi.org/10.1002/ange.201605015	journal	August 2016
A Layered Hybrid Perovskite Solar-Cell Absorber with Enhanced Moisture Stability Smith, Ian C.; Hoke, Eric T.; Solis-Ibarra, Diego Angewandte Chemie International Edition, Vol. 53, Issue 42 https://doi.org/10.1002/anie.201406466	journal	September 2014
Ab-Initio Simulations of Deformation Potentials and Electron Mobility in Chemically Modified Graphene and two-dimensional hexagonal Boron-Nitride Bruzzone, Samantha; Fiori, Gianluca arXiv https://doi.org/10.48550/arxiv.1111.1953	text	January 2011
Polarity Reversed Robust Carrier Mobility in Monolayer MoS2 Nanoribbons Cai, Yongqing; Zhang, Gang; Zhang, Yong-Wei arXiv https://doi.org/10.48550/arxiv.1310.7119	text	January 2013
High-mobility transport anisotropy and linear dichroism in few-layer black phosphorus Qiao, Jingsi; Kong, Xianghua; Hu, Zhi-Xin arXiv https://doi.org/10.48550/arxiv.1401.5045	text	January 2014
ab initio Electronic Transport Model with Explicit Solution to the Linearized Boltzmann Transport Equation Faghaninia, Alireza; Ager, Joel W.; Lo, Cynthia S. arXiv https://doi.org/10.48550/arxiv.1501.05292	text	January 2015
LaPtSb: a half-Heusler compound with high thermoelectric performance Xue, Q. Y.; Liu, H. J.; Fan, D. D. arXiv https://doi.org/10.48550/arxiv.1601.07690	text	January 2016
Characterization of highly crystalline lead iodide nanosheets prepared by room-temperature solution processing Frisenda, Riccardo; Island, Joshua O.; Lado, Jose L. arXiv https://doi.org/10.48550/arxiv.1710.03537	text	January 2017
Systematic treatment of displacements, strains and electric fields in density-functional perturbation theory Wu, Xifan; Vanderbilt, David; Hamann, D. R. arXiv https://doi.org/10.48550/arxiv.cond-mat/0501548	text	January 2005

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