Large negative thermal expansion in non-perovskite lead-free ferroelectric Sn2P2S6

Yangchun Rong; Menglei Li; Jun Chen; Mei Zhou; Kun Lin; Lei Hu; Wenxia Yuan; Wenhui Duan; Jinxia Deng; Xianran Xing

doi:10.1039/C6CP00011H

Large negative thermal expansion in non-perovskite lead-free ferroelectric Sn₂P₂S₆†

Yangchun Rong,^a Menglei Li,^b Jun Chen,^a Mei Zhou,^b Kun Lin,^a Lei Hu,^a Wenxia Yuan,^c Wenhui Duan,^b Jinxia Deng^c and Xianran Xing*^a

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* Corresponding authors

^a Department of Physical Chemistry, University of Science and Technology Beijing, Beijing 100083, China
E-mail: xing@ustb.edu.cn

^b Department of Physics and State Key Laboratory of Low-Dimensional Quantum Physics, Tsinghua University, Beijing 100084, China

^c Department of Chemistry and Chemical Engineering, University of Science and Technology Beijing, Beijing 100083, China

Abstract

Functional materials showing both negative thermal expansion (NTE) and physical performance, such as ferroelectricity and magnetism, have been extensively explored in the past decade. However, among ferroelectrics a remarkable NTE was only found in perovskite-type PbTiO₃-based compounds. In this work, a large NTE of −4.7 × 10⁻⁵ K⁻¹ is obtained in the non-perovskite lead-free ferroelectric Sn₂P₂S₆ from 243 K to T_C (338 K). Structure refinements and first-principle calculations reveal the effects of the Sn(II) 5s–S 3p interaction on spontaneous polarization and its correlation with NTE. Then the mechanism of spontaneous volume ferroelectrostriction (SVFS) is verified and it could well elucidate the nature of NTE in ferroelectric Sn₂P₂S₆. This is the first case to demonstrate the unusual NTE behavior by SVFS in a non-perovskite lead-free ferroelectric material.

Physical Chemistry Chemical Physics

Large negative thermal expansion in non-perovskite lead-free ferroelectric Sn₂P₂S₆†

Abstract

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Large negative thermal expansion in non-perovskite lead-free ferroelectric Sn₂P₂S₆

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Physical Chemistry Chemical Physics