A promising thermoelectrics In4SnSe4 with a wide bandgap and cubic structure composited by layered SnSe and In4Se3

材料科学 热电材料 热电效应 带隙 凝聚态物理 非谐性 晶体结构 半导体 掺杂剂 兴奋剂 热导率 各向异性 立方晶系 结晶学 光电子学 复合材料 热力学 化学 光学 物理
作者
Haonan Shi,Changrong Guo,Bingchao Qin,Guangtao Wang,Dongyang Wang,Li‐Dong Zhao
出处
期刊:Journal of Materiomics [Elsevier BV]
卷期号:8 (5): 982-991 被引量:18
标识
DOI:10.1016/j.jmat.2022.03.003
摘要

The wide-bandgap cubic-structure semiconductor In 4 SnSe 4 can be regarded as a product of compositing two typical layered thermoelectric materials SnSe and In 4 Se 3 . Remarkably, In 4 SnSe 4 inherited low thermal conductivity from its parent materials. To advance the potential thermoelectric property of In 4 SnSe 4 , we systematically investigated its crystal structure and the origin of the intrinsic low thermal conductivity. In 4 SnSe 4 crystallized in a cubic phase (space group P a 3 ¯ ), with the lattice parameters of a = b = c = 12.66 Å. The anisotropy of In Se bonds in the lattice determined the complex structure of In 4 SnSe 4 with 72 atoms in the primitive cell. More importantly, sound velocity and elastic properties unclosed the strong anharmonicity in In 4 SnSe 4 , which contributed greatly to the low thermal conductivity. With first-principles calculations, it was found that the lone-pair electrons from In + mainly caused the anharmonicity in the lattice. Additionally, Br was proved to be an effective dopant for In 4 SnSe 4 to improve the electrical transport properties. This work indicated that the complex wide-bandgap semiconductor In 4 SnSe 4 with cubic phase and intrinsic low thermal conductivity was a new promising thermoelectric material with appropriate doping. • The wide-bandgap cubic-structure In 4 SnSe 4 composited by layered SnSe and In 4 Se 3 is a promising thermoelectric material. • The lone-pair electrons from In + mainly cause the strong anharmonicity and suppress the heat transport in In 4 SnSe 4 . • Br is proved to be an effective dopant for n -type In 4 SnSe 4 .
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