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Title: High Thermoelectric Performance in p-type Polycrystalline Cd-doped SnSe Achieved by a Combination of Cation Vacancies and Localized Lattice Engineering

Abstract

Herein, a high figure of merit (ZT) of ≈1.7 at 823 K is reported in p-type polycrystalline Cd-doped SnSe by combining cation vacancies and localized-lattice engineering. It is observed that the introduction of Cd atoms in SnSe lattice induce Sn vacancies, which act as p-type dopants. A combination of facile solvothermal synthesis and fast spark plasma sintering technique boosts the Sn vacancy to a high level of ≈2.9%, which results in an optimum hole concentration of ≈2.6 × 10 19 cm -3 and an improved power factor of ≈6.9 µW cm -1 K -2. Simultaneously, a low thermal conductivity of ≈0.33 W m -1 K -1 is achieved by effective phonon scattering at localized crystal imperfections, as observed by detailed structural characterizations. Density functional theory calculations reveal that the role of Cd atoms in the SnSe lattice is to reduce the formation energy of Sn vacancies, which in turn lower the Fermi level down into the valence bands, generating holes. This work explores the fundamental Cd-doping mechanisms at the nanoscale in a SnSe matrix and demonstrates vacancy and localized-lattice engineering as an effective approach to boosting thermoelectric performance. The work provides an avenue in achieving high-performance thermoelectric properties of materials.

Authors:
 [1];  [1];  [2];  [3];  [1];  [1];  [4];  [2]; ORCiD logo [5];  [6]
  1. Materials Engineering, the University of Queensland, Brisbane QLD 4072 Australia
  2. Department of Physics and Astronomy and Department of Electrical Engineering and Computer Science, Vanderbilt University, Nashville TN 37235 USA; Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge TN 37831 USA
  3. Beijing Key Lab of Microstructure and Property of Solids, Institute of Microstructure and Properties of Advanced Materials, Beijing University of Technology, Beijing 100124 China
  4. Centre for Future Materials, University of Southern Queensland, Springfield central QLD 4300 Australia
  5. Materials Engineering, the University of Queensland, Brisbane QLD 4072 Australia; Centre for Future Materials, University of Southern Queensland, Springfield central QLD 4300 Australia
  6. Materials Engineering, the University of Queensland, Brisbane QLD 4072 Australia; Centre for Microscopy and Microanalysis, the University of Queensland, Brisbane QLD 4072 Australia
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory-National Energy Research Scientific Computing Center (NERSC)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1530602
Alternate Identifier(s):
OSTI ID: 1492745
Grant/Contract Number:  
FG0209ER46554; AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Advanced Energy Materials
Additional Journal Information:
Journal Volume: 9; Journal Issue: 11; Journal ID: ISSN 1614-6832
Publisher:
Wiley
Country of Publication:
United States
Language:
English

Citation Formats

Shi, Xiaolei, Wu, Angyin, Feng, Tianli, Zheng, Kun, Liu, Weidi, Sun, Qiang, Hong, Min, Pantelides, Sokrates T., Chen, Zhi-Gang, and Zou, Jin. High Thermoelectric Performance in p-type Polycrystalline Cd-doped SnSe Achieved by a Combination of Cation Vacancies and Localized Lattice Engineering. United States: N. p., 2019. Web. doi:10.1002/aenm.201803242.
Shi, Xiaolei, Wu, Angyin, Feng, Tianli, Zheng, Kun, Liu, Weidi, Sun, Qiang, Hong, Min, Pantelides, Sokrates T., Chen, Zhi-Gang, & Zou, Jin. High Thermoelectric Performance in p-type Polycrystalline Cd-doped SnSe Achieved by a Combination of Cation Vacancies and Localized Lattice Engineering. United States. doi:10.1002/aenm.201803242.
Shi, Xiaolei, Wu, Angyin, Feng, Tianli, Zheng, Kun, Liu, Weidi, Sun, Qiang, Hong, Min, Pantelides, Sokrates T., Chen, Zhi-Gang, and Zou, Jin. Tue . "High Thermoelectric Performance in p-type Polycrystalline Cd-doped SnSe Achieved by a Combination of Cation Vacancies and Localized Lattice Engineering". United States. doi:10.1002/aenm.201803242.
@article{osti_1530602,
title = {High Thermoelectric Performance in p-type Polycrystalline Cd-doped SnSe Achieved by a Combination of Cation Vacancies and Localized Lattice Engineering},
author = {Shi, Xiaolei and Wu, Angyin and Feng, Tianli and Zheng, Kun and Liu, Weidi and Sun, Qiang and Hong, Min and Pantelides, Sokrates T. and Chen, Zhi-Gang and Zou, Jin},
abstractNote = {Herein, a high figure of merit (ZT) of ≈1.7 at 823 K is reported in p-type polycrystalline Cd-doped SnSe by combining cation vacancies and localized-lattice engineering. It is observed that the introduction of Cd atoms in SnSe lattice induce Sn vacancies, which act as p-type dopants. A combination of facile solvothermal synthesis and fast spark plasma sintering technique boosts the Sn vacancy to a high level of ≈2.9%, which results in an optimum hole concentration of ≈2.6 × 1019 cm-3 and an improved power factor of ≈6.9 µW cm-1 K-2. Simultaneously, a low thermal conductivity of ≈0.33 W m-1 K-1 is achieved by effective phonon scattering at localized crystal imperfections, as observed by detailed structural characterizations. Density functional theory calculations reveal that the role of Cd atoms in the SnSe lattice is to reduce the formation energy of Sn vacancies, which in turn lower the Fermi level down into the valence bands, generating holes. This work explores the fundamental Cd-doping mechanisms at the nanoscale in a SnSe matrix and demonstrates vacancy and localized-lattice engineering as an effective approach to boosting thermoelectric performance. The work provides an avenue in achieving high-performance thermoelectric properties of materials.},
doi = {10.1002/aenm.201803242},
journal = {Advanced Energy Materials},
number = 11,
volume = 9,
place = {United States},
year = {2019},
month = {1}
}

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