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Intrinsic sources of high thermal conductivity of CdSiP2 determined by first-principle anharmonic calculations
Lei Wei1,2; Yuanyuan Zhang1,2; Xianshun Lv1,2; Yuguo Yang1,2; Huajian Yu1,2; Yanyan Hu1,2; Huadi Zhang1,2; Xuping Wang1,2; Bing Liu1,2; Qinggang Li1,3
2018-01-21
Source PublicationPHYSICAL CHEMISTRY CHEMICAL PHYSICS
ISSN1463-9076
Volume20Issue:3Pages:1568-1574
Abstract

CdSiP2 is an outstanding mid-infrared nonlinear optical crystal material with high thermal conductivity. However, the microscopic physics behind its thermal transport behavior is still unclear. In this study, we have investigated the source of the thermal conductivity of CdSiP2 based on anharmonicity lattice dynamics (ALD) and the first-principle calculation. The results are well accordance with the experimental measurement in a wide temperature range. Based on our results, the acoustic phonon lifetime of CdSiP2 is higher than that of the thermoelectric and semiconducting materials reported in previous studies, which is induced by the low lattice anharmonicity demonstrated by CdSiP2. The mode-dependent thermal conductivity is obtained with the contribution of optical phonons being significant (27%) above 300 K; this is mainly due to the high phonon group velocity and relatively long phonon lifetime of low-energy optical phonons (80–200 cm-1 ). A high lifetime of acoustic phonons and remarkable contribution of low-energy optical phonons can be responsible for the high thermal conductivity of CdSiP2.

DOI10.1039/c7cp07364j
Indexed BySCI
Language英语
WOS Research AreaChemistry ; Physics
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS IDWOS:000423019600025
PublisherROYAL SOC CHEMISTRY, THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND
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Cited Times [WOS]:3   [WOS Record]     [Related Records in WOS]
Document TypeJournal article
CollectionInstitute of Chinese Medical Sciences
Corresponding AuthorLei Wei
Affiliation1.Advanced Materials Institute, Shandong Academy of Sciences, Jinan 250014, China
2.Key Laboratory for Light Conversion Materials and Technology of Shandong Academy of Sciences, Jinan 250014, China
3.Shandong Key Laboratory for High Strength Lightweight Metallic Materials, Jinan 250014, China
Recommended Citation
GB/T 7714
Lei Wei,Yuanyuan Zhang,Xianshun Lv,et al. Intrinsic sources of high thermal conductivity of CdSiP2 determined by first-principle anharmonic calculations[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2018,20(3):1568-1574.
APA Lei Wei.,Yuanyuan Zhang.,Xianshun Lv.,Yuguo Yang.,Huajian Yu.,...&Qinggang Li.(2018).Intrinsic sources of high thermal conductivity of CdSiP2 determined by first-principle anharmonic calculations.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,20(3),1568-1574.
MLA Lei Wei,et al."Intrinsic sources of high thermal conductivity of CdSiP2 determined by first-principle anharmonic calculations".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 20.3(2018):1568-1574.
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