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Theoretical Investigation on the Microscopic Mechanism of Lattice Thermal Conductivity of ZnXP2 (X = Si, Ge, and Sn)
Lei Wei1,2,4; Xianshun Lv1,2; Yuguo Yang1,2; Jianhua Xu1,2; Huajian Yu1,2; Huadi Zhang1,2; Xuping Wang1,2; Bing Liu1,2; Cong Zhang1,2; Jixue Zhou1,3
2019-04
Source PublicationINORGANIC CHEMISTRY
ISSN0020-1669
Volume58Issue:7Pages:4320-4327
Abstract

Thermal conductivity is an important physical parameter for the application of nonlinear optical single crystal materials. The underlying science of thermal transport behavior is not well established both experimentally and theoretically. In the present work, we have studied the microscopic picture of lattice thermal conductivity of ZnXP2 (X = Si, Ge, Sn), chalcopyrite ABC2 type infrared optical crystals, by using a harmonic and anharmonic lattice dynamic method and phonon Boltzmann transport equation based on first-principle calculations. With the mass of atom X increased, the phonon frequencies and phonon group velocities of ZnXP2 (X = Si, Ge, Sn) are shown not surprisingly to be decreased. Nevertheless, the phonon lifetime of ZnXP2 is unexpectedly increased, which is the governing mechanism for the increased thermal conductivity as 12.5 W/(m·k), 31.6 W/ (m·k), and 35.4 W/(m·k), for ZnSiP2, ZnGeP2, and ZnSnP2, respectively, at 300 K. The contributions of optical phonons (with the frequency below 150 cm−1 ) to the total thermal conductivity are remarkable, reaching 18%, 31%, and 34% for three compounds, due to the significantly increased phonon lifetime in the frequency range 50−150 cm−1 . To explore the physical insights of phonon lifetime and phonon anharmonicity, three-phonon scattering phase space and electronic localization function analysis of the X−P bond are provided. The results show that the covalent nature of X−P bonds is enhanced with the increased mass of atom X = Si, Ge, Sn, which induces the reduction of three-phonon scattering phase space in the frequency range 50− 150 cm−1 , leading to the enhancement of the phonon lifetime and thermal conductivity of ZnXP2.

DOI10.1021/acs.inorgchem.8b03421
Indexed BySCI
Language英语
WOS Research AreaChemistry
WOS SubjectChemistry, Inorganic & Nuclear
WOS IDWOS:000463462200035
PublisherAMER CHEMICAL SOC, 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
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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; Huadi Zhang
Affiliation1.Advanced Materials Institute, Qilu University of Technology (Shandong Academy of Sciences), Jinan 250014, China
2.Key Laboratory for Light Conversion Materials and Technology of Shandong Academy of Sciences
3.Shandong Provincial Key Laboratory for High Strength Lightweight Metallic Materials, Advanced Materials Institute, Qilu University of Technology (Shandong Academy of Sciences), Jinan 250014, China
4.State Key Laboratory of Crystal Materials, Shandong University, Jinan, 250100, China
Recommended Citation
GB/T 7714
Lei Wei,Xianshun Lv,Yuguo Yang,et al. Theoretical Investigation on the Microscopic Mechanism of Lattice Thermal Conductivity of ZnXP2 (X = Si, Ge, and Sn)[J]. INORGANIC CHEMISTRY,2019,58(7):4320-4327.
APA Lei Wei.,Xianshun Lv.,Yuguo Yang.,Jianhua Xu.,Huajian Yu.,...&Jixue Zhou.(2019).Theoretical Investigation on the Microscopic Mechanism of Lattice Thermal Conductivity of ZnXP2 (X = Si, Ge, and Sn).INORGANIC CHEMISTRY,58(7),4320-4327.
MLA Lei Wei,et al."Theoretical Investigation on the Microscopic Mechanism of Lattice Thermal Conductivity of ZnXP2 (X = Si, Ge, and Sn)".INORGANIC CHEMISTRY 58.7(2019):4320-4327.
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