Enhanced thermoelectric performance of a chalcopyrite compound CuIn3Se5-xTex (x=0~0.5) through crystal structure engineering

Yufu Lu, Shaoping Chen, Wenchang Wu, Zhengliang Du, Yimin Chao, Jiaolin Cui

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In this work the chalcopyrite CuIn3Se5−xTex (x = 0~0.5) with space group through isoelectronic substitution of Te for Se have been prepared, and the crystal structure dilation has been observed with increasing Te content. This substitution allows the anion position displacement ∆u = 0.25-u to be zero at x ≈ 0.15. However, the material at x = 0.1 (∆u = 0.15 × 10−3), which is the critical Te content, presents the best thermoelectric (TE) performance with dimensionless figure of merit ZT = 0.4 at 930 K. As x value increases from 0.1, the quality factor B, which informs about how large a ZT can be expected for any given material, decreases, and the TE performance degrades gradually due to the reduction in nH and enhancement in κL. Combining with the ZTs from several chalcopyrite compounds, it is believable that the best thermoelectric performance can be achieved at a certain ∆u value (∆u ≠ 0) for a specific space group if their crystal structures can be engineered.
Original languageEnglish
Article number40224
JournalScientific Reports
Publication statusPublished - 6 Jan 2017


  • Thermoelectric performance
  • Crystal structure engineering
  • Chalcopyrite CuIn3Se5
  • Hall carrier concentration

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