A combined experiment and first-principles study on lattice dynamics of thermoelectric CuInTe2

doi:10.1016/j.jallcom.2019.153610

	A combined experiment and first-principles study on lattice dynamics of thermoelectric CuInTe2
	Yu, Hao 3,4,5; Huang, Ge 5; Peng, Qing 2; Chen, Liu-Cheng 5; Pang, Hong-Jie 5; Qin, Xiao-Ying 3; Qiu, Peng-Fei 1; Shi, Xun 1; Chen, Li-Dong 1; Chen, Xiao-Jia 3,5
刊名	JOURNAL OF ALLOYS AND COMPOUNDS
	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.
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关键词	HIGH-PRESSURE PHASE ; RAMAN ; PERFORMANCE ; BULK ; CHALCOPYRITE ; ENHANCEMENT ; PHONONS ; ANHARMONICITY ; CUGATE2
WOS研究方向	Chemistry ; Materials Science ; Metallurgy & Metallurgical Engineering
语种	英语
出版者	ELSEVIER SCIENCE SA
WOS记录号	WOS:000512377800001
资助机构	National Key Research and Development Program of China ; National Natural Science Foundation of China ; Natural Science Foundation of China
内容类型	期刊论文
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.Chinese Acad Sci, Shanghai Inst Ceram, State Key Lab High Performance Ceram & Superfine, Shanghai 200050, Peoples R China 2.King Fahd Univ Petr & Minerals, Phys Dept, Dhahran 31261, Saudi Arabia 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.Ctr High Pressure Sci & Technol Adv Res, Shanghai 201203, Peoples R China
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).