First principles studies of the electronic and structural properties of the rutile VO<sub>2</sub>(110) surface and its oxygen-rich terminations

Planer, Jakub; Mittendorfer, Florian; Redinger, Josef

doi:10.1088/1361-648x/ac2203

Cited by 5 publications

(1 citation statement)

References 44 publications

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“…One of the most notable differences between spin-polarized and non-spin-polarized calculations for surface free energies is in the absolute values of the effective adsorption energies. 59 For instance, the results from Ref. 59 revealed that the non-magnetic PBE oxygen adsorption energy on the VO 2 (110) surface is À1.88 eV, and spin-polarized calculations shift this value by 0.20 eV to the right (less negative value).…”

Section: Heterostructurementioning

confidence: 99%

Single atom intercalation in 2D triazine-based (g-C6N6) and boroxine-based (B6O6) porous covalent organic framework bilayers and heterostructures

Alihosseini,

Neek-Amal

2024

Journal of Applied Physics

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Covalent organic frameworks (COFs) are new class of organic porous materials with tunable pore size and low weight density, demonstrating remarkable potential applications in gas storage, gas separation, and catalysis. The inherent periodic porosity of COF monolayers (MLs) establishes anchoring sites for single atoms. Using first-principles calculations, we study the structural and electronic properties of atom-embedded C6N6 and B6O6 MLs. Subsequently, the intercalation of atoms between C6N6 and B6O6 bilayers (BLs) and their heterostructure (HTS) are investigated. Our findings show the significant effects of embedded atoms on the structural parameters of the host material. Notably, the Li atom anchors within the pore region of C6N6 ML without forming bonds, while it establishes two σ bonds with O atoms in B6O6 ML. The Cs atom forms six bonds in both MLs and resides between layers in BLs. In the HTS, the Cs atom forms six bonds with N atoms of the C6N6 layer, positioning in the middle of the layers. Calculations reveal that Li and Cs atoms induce a red shift in energy, leading to a semiconductor–metal transition. Conversely, the insertion of an F atom induces a blue shift in energy, creating a midgap state at the Fermi energy.

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Section: Heterostructurementioning

confidence: 99%

Single atom intercalation in 2D triazine-based (g-C6N6) and boroxine-based (B6O6) porous covalent organic framework bilayers and heterostructures

Alihosseini,

Neek-Amal

2024

Journal of Applied Physics

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Towards Room Temperature Thermochromic Coatings with controllable NIR-IR modulation for solar heat management & smart windows applications

Khanyile,

Numan,

Simo

et al. 2024

Sci Rep

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Solar heat management & green air-conditioning are among the major technologies that could mitigate heat islands phenomenon while minimizing significantly the CO2 global foot-print within the building & automotive sectors. Chromogenic materials in general, and thermochromic smart coatings especially are promising candidates that consent a noteworthy dynamic solar radiation Infrared (NIR-IR) regulation and hence an efficient solar heat management especially with the expected increase of the global seasonal temperature. Within this contribution, two major challenging bottlenecks in vanadium oxide based smart coatings were addressed. It is validated for the first time that the NIR-IR modulation of the optical transmission (∆TTRANS = T(T〈TMIT) − T(T〉TMIT) of Vanadium oxide based smart coatings can be controlled & tuned. This upmost challenging bottle-neck controllability/tunability is confirmed via a genuine approach alongside to a simultaneous drastic reduction of the phase transition temperature TMIT from 68.8 °C to nearly room temperature. More precisely, a substantial thermochromism in multilayered V2O5/V/V2O5 stacks equivalent to that of standard pure VO2 thin films but with a far lower transition temperature, is reported. Such a multilayered V2O5/V/V2O5 thermochromic system exhibited a net control & tunability of the optical transmission modulation in the NIR-IR (∆TTRANS) via the nano-scaled thickness’ control of the intermediate Vanadium layer. In addition, the control of ∆TTRANS is accompanied by a tremendous diminution of the thermochromic transition temperature from the elevated bulk value of 68.8 °C to the range of 27.5–37.5 ºC. The observed remarkable and reversible thermochromism in such multilayered nano-scaled system of V2O5/V/V2O5 is likely to be ascribed to a noteworthy interfacial diffusion, and an indirect doping by alkaline ions diffusing from the borosilicate substrate. It is hoped that the current findings would contribute in advancing thermochromic smart window technology and their applications for solar heat management in glass windows in general, skyscraper especially & in the automotive industry. If so, this would open a path to a sustainable green air-conditioning with zero-energy input.

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Quantum confinement effect on defect level of hydrogen doped rutile VO2 nanowires

Dey

Chowdhury

Kumar

et al. 2022

Journal of Applied Physics

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Accurate description of solubility and defect ionization energies in low dimensional nanostructures is critical for electronic applications of semiconductors with improved functionalities. Here, we present quantum confinement effect driven strategies for tuning defect level of hydrogen doping in the core region of rutile [Formula: see text](R) nanowires. The inverse dependence of a bandgap with a diameter ([Formula: see text]) confirms the presence of quantum confinement effect in nanowires. The hydrogen doping in both interstitial and substitution at the O site behaves as a deep donor in low diameter nanowires, where the effect of quantum confinement is significant. The position of a donor charge transition level becomes increasingly shallower with increased nanowire diameters. The ionization energies of hydrogen defects decrease for larger-diameter nanowires due to the dielectric screening effect increment. This indicates the possibility of achieving n-type dopability with large diameter [Formula: see text](R) nanowires. This study prescribes the strategies for optimizing doping and the defect level for extensive applications of highly correlated 1D nanostructured materials.

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First principles studies of the electronic and structural properties of the rutile VO₂(110) surface and its oxygen-rich terminations

Cited by 5 publications

References 44 publications

Single atom intercalation in 2D triazine-based (g-C6N6) and boroxine-based (B6O6) porous covalent organic framework bilayers and heterostructures

Single atom intercalation in 2D triazine-based (g-C6N6) and boroxine-based (B6O6) porous covalent organic framework bilayers and heterostructures

Towards Room Temperature Thermochromic Coatings with controllable NIR-IR modulation for solar heat management & smart windows applications

Quantum confinement effect on defect level of hydrogen doped rutile VO2 nanowires

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First principles studies of the electronic and structural properties of the rutile VO2(110) surface and its oxygen-rich terminations

Cited by 5 publications

References 44 publications

Single atom intercalation in 2D triazine-based (g-C6N6) and boroxine-based (B6O6) porous covalent organic framework bilayers and heterostructures

Single atom intercalation in 2D triazine-based (g-C6N6) and boroxine-based (B6O6) porous covalent organic framework bilayers and heterostructures

Towards Room Temperature Thermochromic Coatings with controllable NIR-IR modulation for solar heat management & smart windows applications

Quantum confinement effect on defect level of hydrogen doped rutile VO2 nanowires

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Product

Resources

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First principles studies of the electronic and structural properties of the rutile VO₂(110) surface and its oxygen-rich terminations