Comprehensive Study of Electronic, Optical, and Thermophysical Properties of Metavanadates CaV <subscript>2</subscript> O <subscript>6</subscript> and MgV <subscript>2</subscript> O <subscript>6</subscript> .
In: Inorganic chemistry, Jg. 61 (2022-11-07), Heft 44, S. 17623-17633
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Zugriff:
Calcium metavanadate (CaV 2 O 6 ) and magnesium metavanadate (MgV 2 O 6 ) have received considerable attention due to their great potential for many practical applications; however, a fundamental understanding of their intrinsic physical properties is still not well established. Here, we present a comprehensive experimental and theoretical study of the optical, electronic, and lattice dynamic properties of CaV 2 O 6 and MgV 2 O 6 . We find that both compounds are semiconductors with indirect band gaps and exhibit visible light-emitting properties, which are thus expected to be the ideal candidates for phosphors or optoelectronic devices. Through density functional theory (DFT) calculations, we further show that CaV 2 O 6 exhibits negative thermal expansion (NTE) below 80 K due to the flexible or intense coupled rocking of the CaO 6 octahedra. Moreover, using the dual-phonon model, we disclose the hierarchical thermal transport features of these two compounds, in which diffusive channels make a significant contribution to the thermal conductivity κ, resulting in the weak temperature dependence of κ deviating from the typical κ ∼ T -1 given by the phonon gas model. With the consideration of normal and diffusive phonons, we predict the ultralow and large anisotropic thermal conductivities of CaV 2 O 6 and MgV 2 O 6 . This work provides a fundamental understanding of the optical, electronic, and thermal properties of metal-ion-intercalated layered vanadium oxides, which may promote the functional applications of metavanadates.
Titel: |
Comprehensive Study of Electronic, Optical, and Thermophysical Properties of Metavanadates CaV <subscript>2</subscript> O <subscript>6</subscript> and MgV <subscript>2</subscript> O <subscript>6</subscript> .
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Autor/in / Beteiligte Person: | Jin, X ; Ding, X ; Qin, Z ; Li, Y ; Jiao, M ; Wang, R ; Yang, X ; Lv, X |
Zeitschrift: | Inorganic chemistry, Jg. 61 (2022-11-07), Heft 44, S. 17623-17633 |
Veröffentlichung: | [Easton, Pa.] American Chemical Society., 2022 |
Medientyp: | academicJournal |
ISSN: | 1520-510X (electronic) |
DOI: | 10.1021/acs.inorgchem.2c02673 |
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