Lattice thermal conductivity of NaCoO2 and LiCoO2 intercalation materials studied by hybrid density functional theory
We have studied the lattice dynamics and lattice thermal conductivity of NaCoO _2 intercalation material with first-principles hybrid density functional methods. The lattice thermal conductivity has been obtained using linearized Boltzmann transport theory and the contributions to the lattice therma...
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| Format: | Article |
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IOP Publishing
2020-01-01
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| Series: | Materials Research Express |
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| Online Access: | https://doi.org/10.1088/2053-1591/aba3e5 |
| _version_ | 1797746248615198720 |
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| author | Nina Mattila Antti J Karttunen |
| author_facet | Nina Mattila Antti J Karttunen |
| author_sort | Nina Mattila |
| collection | DOAJ |
| description | We have studied the lattice dynamics and lattice thermal conductivity of NaCoO _2 intercalation material with first-principles hybrid density functional methods. The lattice thermal conductivity has been obtained using linearized Boltzmann transport theory and the contributions to the lattice thermal conductivity have been analyzed in detail. The results obtained for NaCoO _2 have been systematically compared with LiCoO _2 to shed light on the effect of the alkali metal atom. The room-temperature in-plane lattice thermal conductivities within relaxation time approximation are 78 Wm ^−1 K ^−1 and 46 Wm ^−1 K ^−1 for NaCoO _2 and LiCoO _2 , respectively. The respective room-temperature cross-plane lattice-thermal conductivities are 25.0Wm ^−1 K ^−1 and 6.6 Wm ^−1 K ^−1 . The predicted lattice thermal conductivities for fully alkali-occupied single crystals are clearly larger in comparison to the experimental values obtained for single-crystal NaCoO _2 and polycrystalline LiCoO _2 . Analysis of the lattice thermal conductivity reveals that the differences between NaCoO _2 and LiCoO _2 can be explained by significantly shorter phonon lifetimes in LiCoO _2 . |
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| id | doaj.art-33c7d833d80c4c0ca4bbd1ba8e18b484 |
| institution | Directory Open Access Journal |
| issn | 2053-1591 |
| language | English |
| last_indexed | 2024-03-12T15:35:09Z |
| publishDate | 2020-01-01 |
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| spelling | doaj.art-33c7d833d80c4c0ca4bbd1ba8e18b4842023-08-09T16:16:05ZengIOP PublishingMaterials Research Express2053-15912020-01-017707550210.1088/2053-1591/aba3e5Lattice thermal conductivity of NaCoO2 and LiCoO2 intercalation materials studied by hybrid density functional theoryNina Mattila0Antti J Karttunen1https://orcid.org/0000-0003-4187-5447Department of Chemistry and Materials Science, Aalto University , PO Box 16100, FI-00076 Aalto, FinlandDepartment of Chemistry and Materials Science, Aalto University , PO Box 16100, FI-00076 Aalto, FinlandWe have studied the lattice dynamics and lattice thermal conductivity of NaCoO _2 intercalation material with first-principles hybrid density functional methods. The lattice thermal conductivity has been obtained using linearized Boltzmann transport theory and the contributions to the lattice thermal conductivity have been analyzed in detail. The results obtained for NaCoO _2 have been systematically compared with LiCoO _2 to shed light on the effect of the alkali metal atom. The room-temperature in-plane lattice thermal conductivities within relaxation time approximation are 78 Wm ^−1 K ^−1 and 46 Wm ^−1 K ^−1 for NaCoO _2 and LiCoO _2 , respectively. The respective room-temperature cross-plane lattice-thermal conductivities are 25.0Wm ^−1 K ^−1 and 6.6 Wm ^−1 K ^−1 . The predicted lattice thermal conductivities for fully alkali-occupied single crystals are clearly larger in comparison to the experimental values obtained for single-crystal NaCoO _2 and polycrystalline LiCoO _2 . Analysis of the lattice thermal conductivity reveals that the differences between NaCoO _2 and LiCoO _2 can be explained by significantly shorter phonon lifetimes in LiCoO _2 .https://doi.org/10.1088/2053-1591/aba3e5Thermal conductivityThermoelectricsElectrode materialsDensity functional theoryMetal oxides |
| spellingShingle | Nina Mattila Antti J Karttunen Lattice thermal conductivity of NaCoO2 and LiCoO2 intercalation materials studied by hybrid density functional theory Materials Research Express Thermal conductivity Thermoelectrics Electrode materials Density functional theory Metal oxides |
| title | Lattice thermal conductivity of NaCoO2 and LiCoO2 intercalation materials studied by hybrid density functional theory |
| title_full | Lattice thermal conductivity of NaCoO2 and LiCoO2 intercalation materials studied by hybrid density functional theory |
| title_fullStr | Lattice thermal conductivity of NaCoO2 and LiCoO2 intercalation materials studied by hybrid density functional theory |
| title_full_unstemmed | Lattice thermal conductivity of NaCoO2 and LiCoO2 intercalation materials studied by hybrid density functional theory |
| title_short | Lattice thermal conductivity of NaCoO2 and LiCoO2 intercalation materials studied by hybrid density functional theory |
| title_sort | lattice thermal conductivity of nacoo2 and licoo2 intercalation materials studied by hybrid density functional theory |
| topic | Thermal conductivity Thermoelectrics Electrode materials Density functional theory Metal oxides |
| url | https://doi.org/10.1088/2053-1591/aba3e5 |
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