A combined experiment and first-principles study on lattice dynamics of thermoelectric CuInTe2
文献类型：期刊论文
| 作者 | Yu, Hao1,3,4; Huang, Ge1; Peng, Qing5; Chen, Liu-Cheng1; Pang, Hong-Jie1; Qin, Xiao-Ying3 ; Qiu, Peng-Fei2; Shi, Xun2; Chen, Li-Dong2; Chen, Xiao-Jia1,3
|
| 刊名 | JOURNAL OF ALLOYS AND COMPOUNDS
 |
| 出版日期 | 2020-05-05 |
| 卷号 | 822 |
| 关键词 | Chalcopyrite compounds X-ray diffraction Raman spectra Ab initio calculations |
| ISSN号 | 0925-8388 |
| DOI | 10.1016/j.jallcom.2019.153610 |
| 通讯作者 | Chen, Xiao-Jia(xjchen@hpstar.ac.cn) |
| 英文摘要 | Chalcopyrite compounds are promising high efficient thermoelectric materials. However, the relatively high lattice thermal conductivity at modest temperatures limits their performance. Here, we investigate the lattice dynamics in a polycrystalline CuInTe2 with a combined experimental and computational approach. The phonon dispersion and density of states are computed using the density functional theory. Raman scattering is performed to investigate the phonon dynamical properties. Together with the bulk modulus from X-ray diffraction, the mode-Gruneisen parameters are determined. The low energy B-1(1) and E-2 modes characterize the weak anharmonicity, thus responsible for the high lattice thermal conductivity. Meanwhile, B-1(1) and E-2 modes display energy redshift under pressure. The softening and enhanced anharmonicity of these modes naturally result in the reduction of the thermal conductivity. Our study suggests that pressure is a routine to reduce the phonon heat conduction at modest temperatures in chalcopyrites. (C) 2020 Elsevier B.V. All rights reserved. |
| WOS关键词 | HIGH-PRESSURE PHASE ; RAMAN ; PERFORMANCE ; BULK ; CHALCOPYRITE ; ENHANCEMENT ; PHONONS ; ANHARMONICITY ; CUGATE2 |
| 资助项目 | National Key Research and Development Program of China[2018YFB0703600] ; National Natural Science Foundation of China[51625205] ; National Natural Science Foundation of China[51632010] ; Natural Science Foundation of China[51672278] ; Natural Science Foundation of China[11674322] ; Natural Science Foundation of China[11374306] |
| WOS研究方向 | Chemistry ; Materials Science ; Metallurgy & Metallurgical Engineering |
| 语种 | 英语 |
| WOS记录号 | WOS:000512377800001 |
| 出版者 | ELSEVIER SCIENCE SA |
| 资助机构 | National Key Research and Development Program of China ; National Natural Science Foundation of China ; Natural Science Foundation of China |
| 源URL | [http://ir.hfcas.ac.cn:8080/handle/334002/103853]  |
| 专题 | 中国科学院合肥物质科学研究院 |
| 通讯作者 | Chen, Xiao-Jia |
| 作者单位 | 1.Ctr High Pressure Sci & Technol Adv Res, Shanghai 201203, Peoples R China 2.Chinese Acad Sci, Shanghai Inst Ceram, State Key Lab High Performance Ceram & Superfine, Shanghai 200050, Peoples R China 3.Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Peoples R China 4.Univ Sci & Technol China, Hefei 23002645, Peoples R China 5.King Fahd Univ Petr & Minerals, Phys Dept, Dhahran 31261, Saudi Arabia |
| 推荐引用方式 GB/T 7714 | Yu, Hao,Huang, Ge,Peng, Qing,et al. A combined experiment and first-principles study on lattice dynamics of thermoelectric CuInTe2[J]. JOURNAL OF ALLOYS AND COMPOUNDS,2020,822. |
| APA | Yu, Hao.,Huang, Ge.,Peng, Qing.,Chen, Liu-Cheng.,Pang, Hong-Jie.,...&Chen, Xiao-Jia.(2020).A combined experiment and first-principles study on lattice dynamics of thermoelectric CuInTe2.JOURNAL OF ALLOYS AND COMPOUNDS,822. |
| MLA | Yu, Hao,et al."A combined experiment and first-principles study on lattice dynamics of thermoelectric CuInTe2".JOURNAL OF ALLOYS AND COMPOUNDS 822(2020). |
入库方式： OAI收割
来源：合肥物质科学研究院
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。