Tuning the work function of VO2(1 0 0) surface by Ag adsorption and incorporation: Insights from first-principles calculations

Chen, Lanli; Wang, Xiaofang; Shi, Siqi; Cui, Yuanyuan; Luo, Hongjie; Gao, Yanfeng

doi:10.1016/j.apsusc.2016.01.223

Cited by 34 publications

(7 citation statements)

References 78 publications

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“…DFT calculations were based on the projector augmented wave method using the Perdew–Burke–Ernzerhof (PBE) functional within the generalized gradient approximation. To account for the strong correlation of the electrons, an on-site Coulomb repulsion U eff = U – J was added to the d orbitals of V within the rotationally invariant DFT + U eff method of Dudarev et al In the present work, U eff was set to 3.4 eV, which has been previously demonstrated to correctly describe VO 2 , in particular the insulating behavior of the M1 phase. − Geometry optimizations were performed until forces were below 1 meV·Å –1 . All calculations used an energy cutoff of 500 eV, an electronic convergence set to 1 × 10 –6 eV, and a k -point grid of 2 × 2 × 2.…”

Section: Methodsmentioning

confidence: 99%

Facile Synthesis and Single-Switch Antenna Application of Germanium-Doped Vanadium Dioxide

Prado-Rivera

Lai

Mohammed

et al. 2023

ACS Appl. Electron. Mater.

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Materials that undergo a phase transition from metallic to insulating, or metal−insulator transition (MIT), materials have become widely popular for their potential in emerging technologies due to their drastic conductivity change upon transitioning. Notable among the MIT materials is vanadium dioxide (VO 2 ), and ongoing efforts are focused on tuning its MIT phase transition temperature (TMIT). In this report, VO 2 germanium-doped nanoparticles with various germanium dopant levels were synthesized via a hydrothermal route and used in a simple single-switch antenna. Powder X-ray diffraction (XRD) analysis shows a monoclinic phase (M1) for both the pure and Gedoped VO 2 nanomaterials at room temperature, with no change in the diffraction pattern in the Ge-doped samples at low doping percentages; the M1 phase for both pure and Ge-doped VO 2 was further confirmed by Raman spectroscopy. Energy-dispersive X-ray spectroscopy (EDS) showed Ge uniformly distributed in the nanomaterials. The nanoparticles' morphology, imaged by fieldemission scanning electron microscopy (FE-SEM) and transmission electron microscopy (TEM), reveals a morphology change from nanoparticles to nanosheets with increased dopant concentration. Ge-doped VO 2 nanoparticle dispersions were used to print a single switch in an antenna solely obtained through a facile printing process. A vector network analyzer used to characterize the antenna performance showed that the germanium doping successfully changed the transition temperature of the material, demonstrating the capability of controlling the antenna operation frequencies as a function of material doping. Density functional theory (DFT) shows that substituting Ge into a V site of the crystal structure distorts the lattice and reduces the band gap at high doping percentages. These results provide insight into the potential of smart switches fabricated from Ge-doped VO 2 .

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Section: Methodsmentioning

confidence: 99%

Facile Synthesis and Single-Switch Antenna Application of Germanium-Doped Vanadium Dioxide

Prado-Rivera

Lai

Mohammed

et al. 2023

ACS Appl. Electron. Mater.

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“…All calculations were based on the Cambridge Serial Total Energy Package (CASTEP) package in Materials Studio from Acclerys. To obtain the correct ground state structure of the combined system, an ultrasoft pseudopotential and a generalized gradient approximation (GGA) parametrized by the Perdew–Burke–Ernzerhof (PBE) exchange correlation function were used. , A 2 × 2 × 2 supercell model was developed for monoclinic and rutile-phase VO 2 to represent the different states of VO 2 before and after the phase transition, respectively. The integrals of the Brillouin zone were sampled by a 1 × 1 × 1 k-grid.…”

Section: Experimental and Calculation Detailsmentioning

confidence: 99%

Microflowers Composed of VO₂ Nanoflakes for Selective Detection of Acetone and Ammonia

Qin,

Wang,

Zhou

et al. 2024

ACS Appl. Nano Mater.

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As a typical phase-transition material, VO 2 could show great potential in the process of precise modulation of gassensing selectivity. However, the effect and mechanism of the phase transition on its gas sensitivity have not yet been clearly elucidated. In this paper, a temperature-controlled VO 2 gas sensor capable of phase change has been created using a one-step solvothermal method. With controllable transition of VO 2 from the monoclinic phase to the rutile phase by adjusting the operating temperature, the corresponding VO 2 sensor shows obvious changes in gas-sensing selectivity from acetone to ammonia. At room temperature (∼25 °C), the monoclinic VO 2 sensor produces response values of 93 and 29% to 10 ppm of acetone vapor and ammonia gas, respectively. Comparatively, the response values for the sensor based on rutile-phase VO 2 that operates at 100 °C are 41 and 95% for 10 ppm of acetone vapor and ammonia gas. Based on the first-principles mortise−tenon-style construction as well as Lewis acid−base theory, the mechanism of dual selectivity generated with the phase transition of VO 2 is demonstrated in terms of crystal structure, electronic orbitals, and adsorption energy calculations. The unique characteristic of adjustable dual-phase detectability of VO 2 contributes to the selective capability of gas sensing. It thus presents an effective strategy for developing gas sensors with regulated selectivity by phase transition of certain special semiconductor oxides.

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“…Investigations have been conducted on VO 2 -based thermochromic smart windows to achieve thermochromic and low-emissivity bifunctionalities. Low-E materials of Pt, AZO, and sliver were deposited on VO 2 to enhance the thermal insulation properties; however, significant deteriorations on T lum and Δ T sol were observed accompanied by the lowered emissivity, owing to the strong plasm resonance absorption for the Low-E materials at visible and near-infrared range. Other solar modulation smart windows, e.g., electrochromic , and gasochromic windows, also indicate this inferior influence.…”

Section: Emerging Directionsmentioning

confidence: 99%

Thermochromic Energy Efficient Windows: Fundamentals, Recent Advances, and Perspectives

Zhang

Zhou

et al. 2023

Chem. Rev.

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Thermochromic energy efficient windows represent an important protocol technology for advanced architectural windows with energy-saving capabilities through the intelligent regulation of indoor solar irradiation and the modulation of window optical properties in response to real-time temperature stimuli. In this review, recent progress in some promising thermochromic systems is summarized from the aspects of structures, the micro-/mesoscale regulation of thermochromic properties, and integration with other emerging energy techniques. Furthermore, the challenges and opportunities in thermochromic energy-efficient windows are outlined to promote future scientific investigations and practical applications in building energy conservation.

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Tuning the work function of VO2(1 0 0) surface by Ag adsorption and incorporation: Insights from first-principles calculations

Cited by 34 publications

References 78 publications

Facile Synthesis and Single-Switch Antenna Application of Germanium-Doped Vanadium Dioxide

Facile Synthesis and Single-Switch Antenna Application of Germanium-Doped Vanadium Dioxide

Microflowers Composed of VO₂ Nanoflakes for Selective Detection of Acetone and Ammonia

Thermochromic Energy Efficient Windows: Fundamentals, Recent Advances, and Perspectives

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Tuning the work function of VO2(1 0 0) surface by Ag adsorption and incorporation: Insights from first-principles calculations

Cited by 34 publications

References 78 publications

Facile Synthesis and Single-Switch Antenna Application of Germanium-Doped Vanadium Dioxide

Facile Synthesis and Single-Switch Antenna Application of Germanium-Doped Vanadium Dioxide

Microflowers Composed of VO2 Nanoflakes for Selective Detection of Acetone and Ammonia

Thermochromic Energy Efficient Windows: Fundamentals, Recent Advances, and Perspectives

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Product

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Microflowers Composed of VO₂ Nanoflakes for Selective Detection of Acetone and Ammonia