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

Lei Miao; Ying Peng; Dianhui Wang; Jihui Liang; Chaohao Hu; Eiji Nishibori; Lixian Sun; Craig A.J. Fisher; Sakae Tanemura

doi:10.1039/d0cp01058h

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

Lei Miao, Ying Peng, Dianhui Wang, Jihui Liang, Chaohao Hu, Eiji Nishibori, Lixian Sun, Craig A.J. Fisher, Sakae Tanemura

Research output: Contribution to journal › Article › peer-review

7 Citations (Scopus)

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 V_1-xW_xO₂ (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 (T_on) and endset (T_end) temperatures of the IMT to be determined accurately for different dopant levels. First-principles calculations reveal that the observed decrease in both T_on and T_end 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.

Original language	English
Pages (from-to)	7984-7994
Number of pages	11
Journal	Physical Chemistry Chemical Physics
Volume	22
Issue number	15
DOIs	https://doi.org/10.1039/d0cp01058h
Publication status	Published - 2020 Apr 21
Externally published	Yes

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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@article{494a9e1367a9466ab7444469fd40821e,

title = "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 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.",

author = "Lei Miao and Ying Peng and Dianhui Wang and Jihui Liang and Chaohao Hu and Eiji Nishibori and Lixian Sun and Fisher, {Craig A.J.} and Sakae Tanemura",

note = "Funding Information: This work was supported by the National Key Research and Development Program of China (No. 2017YFE0198000), National Natural Science Foundation of China under Grant No. 51572049, 51772056 and Guangxi Science and Technology Project (Grant No. AD19110072). The synchrotron experiments were performed at SPring-8 BL02B2 with the approval of the Japan Synchrotron Radiation Research Institute (JASRI) as a Partner User (Proposal No. 2017B0074). We thank for the measurement from Aichi Synchrotron Radiation Center, analysis and discussion from Toray research center for XAFS data. Publisher Copyright: This journal is {\textcopyright} the Owner Societies.",

year = "2020",

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doi = "10.1039/d0cp01058h",

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T1 - Characterisation of the temperature-dependent M1 to R phase transition in W-doped VO2 nanorod aggregates by Rietveld refinement and theoretical modelling

AU - Miao, Lei

AU - Peng, Ying

AU - Wang, Dianhui

AU - Liang, Jihui

AU - Hu, Chaohao

AU - Nishibori, Eiji

AU - Sun, Lixian

AU - Fisher, Craig A.J.

AU - Tanemura, Sakae

N1 - Funding Information: This work was supported by the National Key Research and Development Program of China (No. 2017YFE0198000), National Natural Science Foundation of China under Grant No. 51572049, 51772056 and Guangxi Science and Technology Project (Grant No. AD19110072). The synchrotron experiments were performed at SPring-8 BL02B2 with the approval of the Japan Synchrotron Radiation Research Institute (JASRI) as a Partner User (Proposal No. 2017B0074). We thank for the measurement from Aichi Synchrotron Radiation Center, analysis and discussion from Toray research center for XAFS data. Publisher Copyright: This journal is © the Owner Societies.

PY - 2020/4/21

Y1 - 2020/4/21

N2 - 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.

AB - 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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JF - Physical Chemistry Chemical Physics

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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

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