AI Article Synopsis
- Understanding the insulator-metal transition (IMT) in VO2 is crucial for enhancing its material properties for various applications.
- Researchers utilized Rietveld refinement on X-ray diffraction data of V1-xWxO2 nanorods to study how doping affects the structure and properties of both the insulating and metallic phases across different temperatures.
- Their findings indicate that increasing W doping leads to lower transition temperatures due to changes in the dimer structure and band gap, offering insights into the physical mechanisms of the IMT and guidance for optimizing VO2-based materials.
Article Abstract
Understanding the mechanism of the insulator-metal transition (IMT) in VO2 is a necessary step in optimising this material's properties for a range of functional applications. Here, Rietveld refinement of synchrotron X-ray powder diffraction patterns is performed on thermochromic V1-xWxO2 (0.0 ≤ x ≤ 0.02) nanorod aggregates over the temperature range 100 ≤ T ≤ 400 K to examine the effect of doping on the structure and properties of the insulating monoclinic (M1) phase and metallic rutile (R) phase. Precise measurement of the lattice constants of the M1 and R phases enabled the onset (Ton) and endset (Tend) temperatures of the IMT to be determined accurately for different dopant levels. First-principles calculations reveal that the observed decrease in both Ton and Tend with increasing W content is a result of Peierls type V-O-V dimers being replaced by linear W-O-V dimers with a narrowing of the band gap. The results are interpreted in terms of the bandwidth-controlled Mott-Hubbard IMT model, providing a more detailed understanding of the underlying physical mechanisms driving the IMT as well as a guide to optimising properties of VO2-based materials for specific applications.
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| http://dx.doi.org/10.1039/d0cp01058h | DOI Listing |
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