An assessment of silver copper sulfides for photovoltaic applications: theoretical and experimental insights

Brookite is the least investigated phase of TiO2 due to the synthetic difficulty of obtaining the pure phase. Here, we present the first ever chemical vapour deposition synthesis of pure brookite TiO2 thin films. The films were highly crystalline and phase pure as determined by X-ray diffraction and Raman spectroscopy studies. Scanning electron microscopy studies showed the films to have a structured morphology consisting of pyramidal features. The photocatalytic properties of the brookite film, tested using stearic acid under UVA (365 nm) irradiation, were superior to both an anatase film grown under similar conditions and NSG Activ TM glass. Transient absorption spectroscopy showed that the innate electron-hole recombination dynamics are similar in brookite and anatase, akin to previous reports. The superior activity of the brookite film is hence attributed to the higher surface area compared to anatase.

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“…This approach has displayed accurate accounts of the electronic states that make up the XPS data. 24,[35][36][37][38]…”

Section: Wherementioning

confidence: 99%

Chemical Vapor Deposition of Photocatalytically Active Pure Brookite TiO₂ Thin Films

et al. 2018

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“…Multiple accounts have been shown of this method providing accurate descriptions of the states that make up the XPS data. 22,35,[44][45][46]…”

Section: Density Functional Theorymentioning

confidence: 99%

Chemical Vapor Deposition Synthesis and Optical Properties of Nb₂O₅ Thin Films with Hybrid Functional Theoretical Insight into the Band Structure and Band Gaps

Sathasivam

Williamson²,

Al‐Thabaiti³

et al. 2017

ACS Appl. Mater. Interfaces

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NbO is an important material able to exist in many polymorphs with unique optical properties and morphologies that are dependent on the synthetic route. Here we report a novel ambient-pressure chemical vapor deposition route to NbO via aerosol-assisted chemical vapor deposition. The amorphous as-deposited films were annealed in air to obtain the the three most stable crystal structures: orthorhombic, tetragonal, and monoclinic. The films were thoroughly characterized for their material properties, and an in-depth study into the optical properties was carried out using state-of-the-art hybrid functional theory that allowed more insight into the optical properties of the materials.

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“…To provide an accurate description of the electronic structure of ReS 2 , the hybrid functional, HSE06 [32], was employed for bandstructure and density-of-states calculations. HSE06 combines 75% exchange and 100% of the correlation energies from PBE together with 25% exact Hartree-Fock (HF) exchange at short ranges, and it has been shown to perform well for a wide range of solid-state semiconductors [33,34]. Special attention was paid to accurately modeling the relativistic effects seen in Re through use of scalar relativistic PAW pseudopotentials and explicit treatment spin-orbit coupling effects [35].…”

Section: Methodsmentioning

confidence: 99%

Narrow-band anisotropic electronic structure of ReS2

et al. 2017

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We have used angle-resolved photoemission spectroscopy to investigate the band structure of ReS 2 , a transitionmetal dichalcogenide semiconductor with a distorted 1T crystal structure. We find a large number of narrow valence bands, which we attribute to the combined influence of structural distortion and spin-orbit coupling. We further show how this leads to a strong in-plane anisotropy of the electronic structure, with quasi-one-dimensional bands reflecting predominant hopping along zigzag Re chains. We find that this does not persist up to the top of the valence band, where a more three-dimensional character is recovered with the fundamental band gap located away from the Brillouin zone center along k z . These experiments are in good agreement with our density-functional theory calculations, shedding light on the bulk electronic structure of ReS 2 , and how it can be expected to evolve when thinned to a single layer.

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An assessment of silver copper sulfides for photovoltaic applications: theoretical and experimental insights

Abstract: As the worldwide demand for energy increases, low-cost solar cells are being looked to as a solution for the future.

Cited by 45 publications

References 88 publications

Chemical Vapor Deposition of Photocatalytically Active Pure Brookite TiO₂ Thin Films

Chemical Vapor Deposition of Photocatalytically Active Pure Brookite TiO₂ Thin Films

Chemical Vapor Deposition Synthesis and Optical Properties of Nb₂O₅ Thin Films with Hybrid Functional Theoretical Insight into the Band Structure and Band Gaps

Narrow-band anisotropic electronic structure of ReS2

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An assessment of silver copper sulfides for photovoltaic applications: theoretical and experimental insights

Abstract: As the worldwide demand for energy increases, low-cost solar cells are being looked to as a solution for the future.

Cited by 45 publications

References 88 publications

Chemical Vapor Deposition of Photocatalytically Active Pure Brookite TiO2 Thin Films

Chemical Vapor Deposition of Photocatalytically Active Pure Brookite TiO2 Thin Films

Chemical Vapor Deposition Synthesis and Optical Properties of Nb2O5 Thin Films with Hybrid Functional Theoretical Insight into the Band Structure and Band Gaps

Narrow-band anisotropic electronic structure of ReS2

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Chemical Vapor Deposition of Photocatalytically Active Pure Brookite TiO₂ Thin Films

Chemical Vapor Deposition of Photocatalytically Active Pure Brookite TiO₂ Thin Films

Chemical Vapor Deposition Synthesis and Optical Properties of Nb₂O₅ Thin Films with Hybrid Functional Theoretical Insight into the Band Structure and Band Gaps