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Title: Preparation, Structure, and enhanced thermoelectric properties of Sm-doped BiCuSeO oxyselenide

Abstract

The layered oxyselenide BiCuSeO was recently discovered to be a promising high thermoelectric material due to its intrinsically low thermal conductivity. However, the rather high electrical resistivity of undoped BiCuSeO may preclude its potential thermoelectric applications. Herein, we achieved enhanced thermoelectric performance in rare-earth Sm-doped BiCuSeO by the band structure engineering. The replacement of Bi3+ by Sm3+ leads to the improvement of electrical conductivity, from 34 S cm-1 for pristine BiCuSeO to 79 S cm-1 for that of Bi0.94Sm0.06CuSeO at 873 K. Coupled with the large Seebeck coefficient (251 mu VK-1) and relatively low thermal conductivity (0.58 Wm-1 K-1), the figure of merit ZT is significantly increased from 0.49 for pristine BiCuSeO to 0.74 for Bi0.94Sm0.06CuSeO at 873 K. According to the first-principles calculation, the enhanced thermoelectric properties was ascribed to the decreased band gap by the substitution of Sm. Upon 10%Sm substitution, the band gap of BiCuSeO decreases from 0.50 eV to 0.34 eV, which promotes the density of states near the Fermi level. The present study suggests that rare-earth element can be effective in modifying the band structure of BiCuSeO and thus improving its electronic transport properties.

Authors:
; ; ; ; ; ; ; ; ;
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities Division; National Natural Science Foundation of China (NNSFC); China Postdoctoral Science Foundation
OSTI Identifier:
1570078
Alternate Identifier(s):
OSTI ID: 1630436
Grant/Contract Number:  
AC02-06CH11357
Resource Type:
Published Article
Journal Name:
Materials & Design
Additional Journal Information:
Journal Name: Materials & Design Journal Volume: 185 Journal Issue: C; Journal ID: ISSN 0264-1275
Publisher:
Elsevier
Country of Publication:
United Kingdom
Language:
English
Subject:
36 MATERIALS SCIENCE; Band structure; First-principles calculation; Sm-doping; Thermoelectric properties

Citation Formats

Feng, Bo, Jiang, Xingxing, Pan, Zhao, Hu, Lei, Hu, Xiaoming, Liu, Peihai, Ren, Yang, Li, Guangqiang, Li, Yawei, and Fan, Xi’an. Preparation, Structure, and enhanced thermoelectric properties of Sm-doped BiCuSeO oxyselenide. United Kingdom: N. p., 2020. Web. doi:10.1016/j.matdes.2019.108263.
Feng, Bo, Jiang, Xingxing, Pan, Zhao, Hu, Lei, Hu, Xiaoming, Liu, Peihai, Ren, Yang, Li, Guangqiang, Li, Yawei, & Fan, Xi’an. Preparation, Structure, and enhanced thermoelectric properties of Sm-doped BiCuSeO oxyselenide. United Kingdom. doi:10.1016/j.matdes.2019.108263.
Feng, Bo, Jiang, Xingxing, Pan, Zhao, Hu, Lei, Hu, Xiaoming, Liu, Peihai, Ren, Yang, Li, Guangqiang, Li, Yawei, and Fan, Xi’an. Wed . "Preparation, Structure, and enhanced thermoelectric properties of Sm-doped BiCuSeO oxyselenide". United Kingdom. doi:10.1016/j.matdes.2019.108263.
@article{osti_1570078,
title = {Preparation, Structure, and enhanced thermoelectric properties of Sm-doped BiCuSeO oxyselenide},
author = {Feng, Bo and Jiang, Xingxing and Pan, Zhao and Hu, Lei and Hu, Xiaoming and Liu, Peihai and Ren, Yang and Li, Guangqiang and Li, Yawei and Fan, Xi’an},
abstractNote = {The layered oxyselenide BiCuSeO was recently discovered to be a promising high thermoelectric material due to its intrinsically low thermal conductivity. However, the rather high electrical resistivity of undoped BiCuSeO may preclude its potential thermoelectric applications. Herein, we achieved enhanced thermoelectric performance in rare-earth Sm-doped BiCuSeO by the band structure engineering. The replacement of Bi3+ by Sm3+ leads to the improvement of electrical conductivity, from 34 S cm-1 for pristine BiCuSeO to 79 S cm-1 for that of Bi0.94Sm0.06CuSeO at 873 K. Coupled with the large Seebeck coefficient (251 mu VK-1) and relatively low thermal conductivity (0.58 Wm-1 K-1), the figure of merit ZT is significantly increased from 0.49 for pristine BiCuSeO to 0.74 for Bi0.94Sm0.06CuSeO at 873 K. According to the first-principles calculation, the enhanced thermoelectric properties was ascribed to the decreased band gap by the substitution of Sm. Upon 10%Sm substitution, the band gap of BiCuSeO decreases from 0.50 eV to 0.34 eV, which promotes the density of states near the Fermi level. The present study suggests that rare-earth element can be effective in modifying the band structure of BiCuSeO and thus improving its electronic transport properties.},
doi = {10.1016/j.matdes.2019.108263},
journal = {Materials & Design},
number = C,
volume = 185,
place = {United Kingdom},
year = {2020},
month = {1}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1016/j.matdes.2019.108263

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