Pressure induced thermoelectric enhancement in SnSe crystals

Yongsheng Zhang, Shiqiang Hao, Li Dong Zhao, C. Wolverton, Z. Zeng*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

87 Scopus citations

Abstract

SnSe crystals are excellent thermoelectric materials due to their high ZT value (∼2.6 along the b direction) at high temperature ∼923 K. However, in the temperature range of 300-773 K, the ZT values are just 0.1-0.9. To make this material more efficient, its thermoelectric properties should be large in the entire temperature range. Here, we use computational methods to show how pressure intrinsically enhances the thermoelectric properties below 700 K along the three directions (a, b and c) of the crystal (the low-T SnSe-Pnma phase) due to the significant electrical transport boost. The estimated ZT values of p-type materials along the b and c directions can reach as high as 2.5 and 1.7 at 6 GPa and 700 K, respectively. At 6 GPa, the a direction shows potential n-type behavior with a ZT value of 1.7 at 600 K. It is significant that high performance for both n-type and p-type conductors could be available in SnSe just through applying pressure. Our work on SnSe under pressure sheds light on a new mechanism to enhance the thermoelectric properties of materials.

Original languageEnglish (US)
Pages (from-to)12073-12079
Number of pages7
JournalJournal of Materials Chemistry A
Volume4
Issue number31
DOIs
StatePublished - 2016

Funding

Y. Z. and Z. Z. acknowledge financial support from the National Natural Science Foundation of China No. 11474283, Funds for Major State Basic Research Project of China (973) under Grant No. 2012CB933702, The Major/Innovative Program of Development Foundation of Hefei Center for Physical Science and Technology No. 2014FXCX001 and One Hundred Person Project of the Chinese Academy of Sciences No. Y54N251241. This work is also supported by the "Zhuoyue" Program of Beihang University, the Recruitment Program for Young Professionals, and NSFC under Grant No. 51571007 (L. D. Z.). S. H. and C. W. acknowledge support from the U.S. Department of Energy, Office of Science, and Office of Basic Energy Sciences under Award Numbers DE-SC0014520. The calculations are performed in Tianhe2 in Beijing Computational Science Research Center and in Center for Computational Science of CASHIPS, the ScGrid of Supercomputing Center and Computer Network Information Center of Chinese Academy of Science.

ASJC Scopus subject areas

  • General Chemistry
  • Renewable Energy, Sustainability and the Environment
  • General Materials Science

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