title: Enhanced thermoelectric performance of a chalcopyrite compound CuIn3Se5-xTex(x = 0~0.5) through crystal structure engineering.
abstract: 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 nHand 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.
authors.affiliation: Materials Science and Engineering College, Taiyuan University of Technology, Taiyuan, 030024, China.|School of Materials &Chemical Engineering, Ningbo University of Technology, Ningbo, 315016, China.
authors.forename: Yufu
authors.initials: Y
authors.lastname: Lu
authors.affiliation: Materials Science and Engineering College, Taiyuan University of Technology, Taiyuan, 030024, China.
authors.forename: Shaoping
authors.initials: S
authors.lastname: Chen
authors.affiliation: School of Materials &Chemical Engineering, Ningbo University of Technology, Ningbo, 315016, China.
authors.forename: Wenchang
authors.initials: W
authors.lastname: Wu
authors.affiliation: School of Materials &Chemical Engineering, Ningbo University of Technology, Ningbo, 315016, China.
authors.forename: Zhengliang
authors.initials: Z
authors.lastname: Du
authors.affiliation: School of Chemistry, University of East Anglia, Norwich NR4 7TJ, United Kingdom.
authors.forename: Yimin
authors.initials: Y
authors.lastname: Chao
authors.affiliation: School of Materials &Chemical Engineering, Ningbo University of Technology, Ningbo, 315016, China.
authors.forename: Jiaolin
authors.initials: J
authors.lastname: Cui