Structural, electronic, optical and lattice dynamic properties of the different WO3 phases: First-principle calculation

Yang, Huanhuan; Sun, Hongqi; Li, Qiutong; Li, Pan; Song, Kaikai; Song, Bo; Wang, Li

doi:10.1016/j.vacuum.2019.03.053

Cited by 46 publications

(28 citation statements)

References 55 publications

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“…In Table I, we compare to experiment the calculated lattice parameters obtained with the HSE06 and B1-WC hybrid functionals, the WC and PBEsol GGA functionals, the LDA functional as well as the results relying on the PBE GGA functional as reported recently by Yang et al [22]. In line with what was previously reported by Hamdi et al [14], starting from the experimental structure with the P c space group and performing full structural relaxations, the system relaxes back to a P 2 1 /c phase of higher symmetry using all considered functionals.…”

Section: A Lattice Parametersmentioning

confidence: 99%

“…The phonon dispersion curves of cubic WO 3 and its elastic properties have been studied by Fan et al [20] or together with the electron-phonon coupling by Mascello et al [21]. Some lattice dynamical properties of distinct WO 3 phases have also been reported by Yang et al [22]. Furthermore, Hamdi et al [14] studied the phonon instabilities of the cubic phase together with the various potential metastable phases originating from these instabilities.…”

Section: Introductionmentioning

confidence: 99%

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First-principles study of lattice dynamical properties of the room-temperature $P2_1/n$ and ground-state $P2_1/c$ phases of WO$_3$

Hassani,

Partoens,

Bousquet

et al. 2021

Preprint

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Using first-principles density functional theory, we investigate the dynamical properties of the room-temperature P 21/n and ground-state P 21/c phases of WO3. As a preliminary step, we assess the validity of various standard and hybrid functionals, concluding that the best description is achieved with the B1-WC hybrid functional while a reliable description can also be provided using the standard LDA functional. We also carefully rediscuss the structure and energetics of all experimentally observed and few hypothetical metastable phases in order to provide deeper insight into the unusual phase diagram of WO3. Then, we provide a comprehensive theoretical study of the lattice dynamical properties of the P 21/n and P 21/c phases, reporting zone-center phonons, infrared and Raman spectra as well as the full phonon dispersion curves, which attest for the dynamical stability of both phases. We carefully discuss the spectra, explaining the physical origin of their main features and evolution from one phase to another. We reveal a systematic connection between the dynamical and structural properties of WO3, highlighting that the number of peaks in the high-frequency range of the Raman spectrum appears as a fingerprint of the number of antipolar distortions that are present in the structure and a practical way to discriminate between the different phases.

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Section: A Lattice Parametersmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

First-principles study of lattice dynamical properties of the room-temperature $P2_1/n$ and ground-state $P2_1/c$ phases of WO$_3$

Hassani,

Partoens,

Bousquet

et al. 2021

Preprint

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show abstract

“…The much enlarged band gaps of β-, γand δ-WO 3 are due to lifting the level of 5d xy states at the bottom of the conduction band. [9] The chemical and structural properties can also be tuned by the introduction of O vacs and are regarded as color centers. It has been observed that WO 3À x exhibits different chromic properties for different levels of oxygen deficiency; x > 0.5: metallic and conductive, x = 0.3-0.5: blue and conductive, and x < 0.3: transparent and resistive.…”

Section: Properties Of Womentioning

confidence: 99%

“…Structural and electronic properties of WO 3 crystal phases with their thermal stability. [9] Crystal structure reaction, sol-gel methods, electrodeposition, and pulsed laser deposition will be highlighted.…”

Section: Synthesis Of Porous Wo 3 Nano-/microstructuresmentioning

confidence: 99%

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Porous Tungsten Oxide: Recent Advances in Design, Synthesis, and Applications

Bentley

Desai

Bastakoti

2021

Chemistry A European J

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Tungsten oxide (WO 3 ) has received ever more attention and has been highly researched over the last decade due to its being a low-cost transition metal semiconductor with tunable, yet widely stable, band gaps. This minireview briefly highlights the challenges in the design and synthesis of porous WO 3 including methods, precursors, solvent effects, crystal phases, and surface activities of the porous WO 3 base material. These topics are explored while also drawing a connection of how the morphology and crystal phase affect the band gap. The shifts in band gap not only impact the optical properties of tungsten but also allow tuning to operate on different energy levels, which makes WO 3 highly desirable in many applications such as supercapacitors, batteries, solar cells, catalysts, sensors, smart windows, and bioapplications.

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Enhanced Quad‐Band WO₃ Antennas with 1.46 THz Cutoff Frequency via Indium Nanosheets between Stacked Layers

Altaiary,

Qasrawi,

Alharbi

2024

Physica Status Solidi (a)

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Herein, stacked films of WO3 separated by indium nanosheets are fabricated as quad‐band antennas suitable for high‐frequency applications. The amorphous WO3 films and indium nanosheets are coated onto each other using the thermal evaporation technique under a high vacuum pressure of 10−5 mbar. The stacked layers of Pt/WO3/In/WO3/Pt are structurally and electrically characterized. The tunneling‐type quad‐band antennas are tested in the driving frequency domain of 0.01–1.80 GHz and a low signal amplitude of 0.10 V. It is observed that the insertion of indium nanosheets between layers of WO3 remarkably increases the width of the tunneling barrier from 55 to 70 nm without altering the tunneling barrier height. This also enhances the cutoff frequency at a quad‐band frequency of 1.80 GHz from 10 GHz to 1.46 THz and increases the return loss values from ≈5 to 21 dB. A widely tunable cutoff frequency extending from 0.30 GHz to 1.46 THz can be obtained based on the selected driving signal frequency. The microwave‐controlling features of the Pt/WO3/In/WO3/Pt devices, with their high cutoff frequency and high power transmission ratios at the quad‐band frequency, make them attractive for 6G technology.

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Structural, electronic, optical and lattice dynamic properties of the different WO3 phases: First-principle calculation

Cited by 46 publications

References 55 publications

First-principles study of lattice dynamical properties of the room-temperature $P2_1/n$ and ground-state $P2_1/c$ phases of WO$_3$

First-principles study of lattice dynamical properties of the room-temperature $P2_1/n$ and ground-state $P2_1/c$ phases of WO$_3$

Porous Tungsten Oxide: Recent Advances in Design, Synthesis, and Applications

Enhanced Quad‐Band WO₃ Antennas with 1.46 THz Cutoff Frequency via Indium Nanosheets between Stacked Layers

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Structural, electronic, optical and lattice dynamic properties of the different WO3 phases: First-principle calculation

Cited by 46 publications

References 55 publications

First-principles study of lattice dynamical properties of the room-temperature $P2_1/n$ and ground-state $P2_1/c$ phases of WO$_3$

First-principles study of lattice dynamical properties of the room-temperature $P2_1/n$ and ground-state $P2_1/c$ phases of WO$_3$

Porous Tungsten Oxide: Recent Advances in Design, Synthesis, and Applications

Enhanced Quad‐Band WO3 Antennas with 1.46 THz Cutoff Frequency via Indium Nanosheets between Stacked Layers

Contact Info

Product

Resources

About

Enhanced Quad‐Band WO₃ Antennas with 1.46 THz Cutoff Frequency via Indium Nanosheets between Stacked Layers