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Characterisation of the temperature-dependent M1 to R phase transition in W-doped VO2 nanorod aggregates by Rietveld refinement and theoretical modelling

Abstract

Understanding the mechanism of the monoclinic-to-rutile (M1-R) phase transition in VO2 is a necessary step in optimizing this material’s properties for a range of functional applications. Here, Rietveld analysis 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 probe the M1-R phase transition that occurs in these materials. Precise measurement of the lattice constants of the M1 and R phases enabled the onset (Ton) and endset (Tend) temperatures 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. The results are interpreted in terms of the bandwidth-controlled Mott-IMT model. Our current findings lay the foundation for physically explaining the versatile properties of phase transition materials.

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Article information


Submitted
25 Feb 2020
Accepted
26 Mar 2020
First published
26 Mar 2020

Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
Article type
Paper

Characterisation of the temperature-dependent M1 to R phase transition in W-doped VO2 nanorod aggregates by Rietveld refinement and theoretical modelling

L. Miao, Y. Peng, D. Wang, J. Liang, C. Hu, E. Nishibori, L. Sun, C. A. J. Fisher and S. Tanemura, Phys. Chem. Chem. Phys., 2020, Accepted Manuscript , DOI: 10.1039/D0CP01058H

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