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A combined experiment and first-principles study on lattice dynamics of thermoelectric CuInTe2
Yu, H; Huang, G; Peng, Q; Chen, LC; Pang, HJ; Qin, XY; Qiu, PF; Shi, X; Chen, LD; Chen, XJ
2020-05-05
Source PublicationJOURNAL OF ALLOYS AND COMPOUNDS
ISSN0925-8388
SubtypeArticle
AbstractChalcopyrite 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.
DOI10.1016/j.jallcom.2019.153610
WOS KeywordHIGH-PRESSURE PHASE ; RAMAN ; PERFORMANCE ; BULK ; CHALCOPYRITE ; ENHANCEMENT ; PHONONS ; ANHARMONICITY ; CUGATE2
Language英语
WOS Research AreaChemistry ; Materials Science ; Metallurgy & Metallurgical Engineering
PublisherELSEVIER SCIENCE SA
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Document Type期刊论文
Identifierhttp://ir.sic.ac.cn/handle/331005/28084
Collection中国科学院上海硅酸盐研究所
Recommended Citation
GB/T 7714
Yu, H,Huang, G,Peng, Q,et al. A combined experiment and first-principles study on lattice dynamics of thermoelectric CuInTe2[J]. JOURNAL OF ALLOYS AND COMPOUNDS,2020.
APA Yu, H.,Huang, G.,Peng, Q.,Chen, LC.,Pang, HJ.,...&Chen, XJ.(2020).A combined experiment and first-principles study on lattice dynamics of thermoelectric CuInTe2.JOURNAL OF ALLOYS AND COMPOUNDS.
MLA Yu, H,et al."A combined experiment and first-principles study on lattice dynamics of thermoelectric CuInTe2".JOURNAL OF ALLOYS AND COMPOUNDS (2020).
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