Regulation of the Crystal Structure Leading to the Bandgap Widening and Phonon 
Scattering Increasing in Cu3SnS4‐Cu3SbSe3 Chalcogenides

Zhao, Lulu; Lin, Naiming; Han, Zhongkang; Li, Xie; Wang, Haiyuan; Cui, Jiaolin

doi:10.1002/aelm.201900485

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Regulation of the Crystal Structure Leading to the Bandgap Widening and Phonon Scattering Increasing in Cu₃SnS₄‐Cu₃SbSe₃ Chalcogenides

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Wang, Haiyuan
NOMAD, Fritz Haber Institute, Max Planck Society;

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Citation

Zhao, L., Lin, N., Han, Z., Li, X., Wang, H., & Cui, J. (2019). Regulation of the Crystal Structure Leading to the Bandgap Widening and Phonon Scattering Increasing in Cu₃SnS₄‐Cu₃SbSe₃ Chalcogenides. Advanced Electronic Materials, 5(10): 1900485. doi:10.1002/aelm.201900485.

Cite as: https://hdl.handle.net/21.11116/0000-0004-8645-7

Abstract

Cu₃SnS₄ chalcogenide as a low‐cost, earth abundant thermoelectric material has recently attracted much attention. However, its Seebeck coefficient is rather low due to its metallic‐like behavior; therefore, substantial work is required to enhance its thermoelectric (TE) properties. In this work, an alternative method is proposed, that is, a regulation of the crystal structure through alloying with Cu₃SbSe₃. This regulation is realized by the incorporation of Sb and Se in the Cu₃SnS₄ host frame with an addition of Cu₃SbSe₃, thus altering the bond lengths (Cu-S and Sn-S) and bond angles (S-Cu-S and S-Sn-S), and leading to widening of the bandgap and the convergence of top valence bands. At the same time, the lattice thermal conductivity reduces by ≈50% at high temperatures, mainly triggered by the crystal structure distortion and introduced point defects. The approach of crystal structure regulation may help design the properties of other ternary Cu-Sn(Sb)-S(Se) compounds for TE applications.