详细信息
Elastic Anisotropy and Anisotropic Transport Properties of Cu3SbSe4 and Cu3SbS4 ( SCI-EXPANDED收录)
文献类型:期刊文献
英文题名:Elastic Anisotropy and Anisotropic Transport Properties of Cu3SbSe4 and Cu3SbS4
作者:Xu, Bin[1];Zhang, Xiangdan[2];Sun, Yunzhou[3];Zhang, Jing[1];Wang, Yusheng[1];Yi, Lin[4]
第一作者:Xu, Bin
通讯作者:Xu, B[1]
机构:[1]North China Univ Water Resources & Elect Power, Dept Math & Informat Sci, Zhengzhou 450011, Peoples R China;[2]Xinxiang Univ, Dept Phys, Xinxiang 453000, Peoples R China;[3]Wuhan Text Univ, Dept Photoelect, Wuhan 430073, Peoples R China;[4]Huazhong Univ Sci & Technol, Dept Phys, Wuhan 430074, Peoples R China
第一机构:North China Univ Water Resources & Elect Power, Dept Math & Informat Sci, Zhengzhou 450011, Peoples R China
通讯机构:[1]corresponding author), North China Univ Water Resources & Elect Power, Dept Math & Informat Sci, Zhengzhou 450011, Peoples R China.
年份:2014
卷号:83
期号:9
外文期刊名:JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN
收录:;Scopus(收录号:2-s2.0-84925003640);WOS:【SCI-EXPANDED(收录号:WOS:000343812000001)】;
基金:We would like to thank the National Natural Science Foundation for Grants-in-Aid (Grant Nos. 11104072 and 10947162). We also acknowledge the research projects of science and technology of the Education Department of Henan province (12A140008), the funding scheme for young teachers in colleges and universities of Henan Province (2012GGJS-104), and the Henan International Cooperation projects (134300510010).
语种:英文
摘要:Copper-based ternary chalcogenide semiconductors with zincblende-related crystal structures have recently emerged as some of the best performing p-type thermoelectric materials. Here, first-principles calculations are used to investigate the structural, elastic, and thermoelectric properties of Cu3SbSe4 and Cu3SbS4. The calculated lattice constants and atomic coordinates are in good agreement with those obtained in the previous experiments, which shows that our method is reliable. We found that the hybridization among atoms forms [SbSe4] and [CuSe4] tetrahedral structures. The spin-orbit (SO) interaction is included in the calculations for electronic structures and thermoelectric properties. It is predicted that Cu3SbS4 and Cu3SbS4 are mechanically stable, relatively soft materials with high compressibility, and are low small-hardness ionic materials, and with more anisotropy in shear than in compressibility. The results also show that the mechanical stability of these materials is limited by the shear modulus G. Furthermore, Cu3SbS4 can be classified as a brittle material, whereas Cu3SbS4 can be classified as a ductile material. The semiclassical Boltzmann transport theory was used to calculate the Seebeck coefficients, electrical conductivities, electronic thermal conductivities, power factors, and thermoelectric figures of merit Z(e)T of Cu3SbS4 and Cu3SbS4 along two crystallographic directions, and the optimal doping concentrations were estimated on the basis of the predicted thermoelectric properties. The temperature dependences of the thermoelectric transport properties of Cu3SbS4 and Cu3SbS4 were also estimated and compared with experimental data, with good agreement observed.
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