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

doi:10.1016/j.jallcom.2019.153610

HFCAS OpenIR

	A combined experiment and first-principles study on lattice dynamics of thermoelectric CuInTe2
	Yu, Hao 1,2,3; Huang, Ge 3; Peng, Qing 4; Chen, Liu-Cheng 3; Pang, Hong-Jie 3; Qin, Xiao-Ying1 ; Qiu, Peng-Fei 5; Shi, Xun 5; Chen, Li-Dong 5; Chen, Xiao-Jia 1,3
	2020-05-05
发表期刊	JOURNAL OF ALLOYS AND COMPOUNDS
ISSN	0925-8388
通讯作者	Chen, Xiao-Jia(xjchen@hpstar.ac.cn)
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.
关键词	Chalcopyrite compounds X-ray diffraction Raman spectra Ab initio calculations
DOI	10.1016/j.jallcom.2019.153610
关键词[WOS]	HIGH-PRESSURE PHASE ; RAMAN ; PERFORMANCE ; BULK ; CHALCOPYRITE ; ENHANCEMENT ; PHONONS ; ANHARMONICITY ; CUGATE2
收录类别	SCI
语种	英语
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]
项目资助者	National Key Research and Development Program of China ; National Natural Science Foundation of China ; Natural Science Foundation of China
WOS研究方向	Chemistry ; Materials Science ; Metallurgy & Metallurgical Engineering
WOS类目	Chemistry, Physical ; Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
WOS记录号	WOS:000512377800001
出版者	ELSEVIER SCIENCE SA
引用统计	被引频次：13[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.hfcas.ac.cn:8080/handle/334002/103854
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, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Peoples R China 2.Univ Sci & Technol China, Hefei 23002645, Peoples R China 3.Ctr High Pressure Sci & Technol Adv Res, Shanghai 201203, Peoples R China 4.King Fahd Univ Petr & Minerals, Phys Dept, Dhahran 31261, Saudi Arabia 5.Chinese Acad Sci, Shanghai Inst Ceram, State Key Lab High Performance Ceram & Superfine, Shanghai 200050, 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).