Improved thermoelectric performance of solid solution Cu4Sn7.5S16 through isoelectronic substitution of Se for S
Cui, JL; He, TT; Han, ZK; Liu, XL; Du, ZL
2018
发表期刊SCIENTIFIC REPORTS
ISSN2045-2322
卷号8页码:-
文章类型期刊论文
摘要Cu-Sn-S family of compounds have been considered as very competitive thermoelectric candidates in recent years due to their abundance and eco-friendliness. The first-principles calculation reveals that the density of states (DOS) increases in the vicinity of the Fermi level (E-f) upon an incorporation of Se in the Cu4Sn7.5S16-xSex (x = 0-2.0) system, which indicates the occurrence of resonant states. Besides, the formation of Cu(Sn)-Se network upon the occupation of Se in S site reduces the Debye temperature from 395 K for Cu4Sn7S16 (x = 0) to 180.8 K for Cu4Sn7.5S16-xSex (x = 1.0). Although the point defects mainly impact the phonon scattering, an electron-phonon interaction also bears significance in the increase in phonon scattering and the further reducion of lattice thermal conductivity at high temperatures. As a consequence, the resultant TE figure of merit (ZT) reaches 0.5 at 873 K, which is 25% higher compared to 0.4 for Cu4Sn7.5S16.
关键词Total-energy Calculations Wave Basis-set Thermal-conductivity Crystal-structure Efficiency Cu2sns3 Defects
DOI10.1038/s41598-018-26362-z
收录类别SCI
语种英语
WOS记录号WOS:000433289600018
引用统计
文献类型期刊论文
条目标识符http://ir.sinap.ac.cn/handle/331007/29040
专题中科院上海应用物理研究所2011-2018年
作者单位1.Cui, JL
2.He, TT
3.Han, ZK
4.Liu, XL
5.Du, ZL
推荐引用方式
GB/T 7714
Cui, JL,He, TT,Han, ZK,et al. Improved thermoelectric performance of solid solution Cu4Sn7.5S16 through isoelectronic substitution of Se for S[J]. SCIENTIFIC REPORTS,2018,8:-.
APA Cui, JL,He, TT,Han, ZK,Liu, XL,&Du, ZL.(2018).Improved thermoelectric performance of solid solution Cu4Sn7.5S16 through isoelectronic substitution of Se for S.SCIENTIFIC REPORTS,8,-.
MLA Cui, JL,et al."Improved thermoelectric performance of solid solution Cu4Sn7.5S16 through isoelectronic substitution of Se for S".SCIENTIFIC REPORTS 8(2018):-.
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