Electronic structure of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Cu</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>O and CuO

Ghijsen, J.; Tjeng, L. H.; Elp, J. van; Eskes, Henk; Westerink, J.; Sawatzky, G. A.; Czyżyk, M. T.

doi:10.1103/physrevb.38.11322

Cited by 1,565 publications

(856 citation statements)

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“…3(c). The lattice constants of the cubic crystal evaluated from the XRD data of this sample are estimated as 6 a = b = c = 4.27Å, in good agreement with previous data [2]. The thickness of the Cu 2 O film obtained after the oxidation process was about 400 nm which is nearly two times as thick as that of the Cu precursor.…”

Section: Resultssupporting

confidence: 75%

“…It was clarified that the composition of the sample was homogenous throughout the entire depth of the film. We have confirmed that the sample consists of a pure cuprite phase because there is neither chemical shift nor structural difference of the O 1s peak at 530.4 eV and the Cu 2p 3/2 peak at 932.4 eV due to the impurity phases such as CuO and Cu(OH) 2 in the whole film [2,26]. A broad shoulder around 532.4 eV of the O 1s spectrum, which could be assigned as the Si-O bond of the SLG substrate, was observed at the back side of the film.…”

Section: Resultssupporting

confidence: 55%

“…A cuprous oxide, Cu 2 O, is an abundant and nontoxic p-type semiconductor with a direct bandgap of E g =2.172 eV at 0 K [1,2]. Due to its characteristic properties, it is known as a promising material for applications to the hetero-junction devices such as diodes, photovoltaic cells, etc [3][4][5][6][7][8][9].…”

Section: Introductionmentioning

confidence: 99%

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Synthesis of a cuprite thin film by oxidation of a Cu metal precursor utilizing ultrasonically generated water vapor

et al. 2014

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A Cu 2 O thin film of cuprite crystal structure was fabricated via a decomposition reaction of water vapor generated by ultrasonic vibration. The thin film, which was grown on a soda-lime glass substrate at 530 • C, exhibited a prominent (111) preferred orientation with an optical bandgap of about 2.1 eV and resistivity of 2.81 × 10 4 Ω · cm. Generation of H 2 gas during the reaction process contributed to suppressing the growth of impurity tenorite phase. In a conventional process of thermal oxidation, the formation of the cuprite phase was always accompanied by that of the tenorite phase due to an excess oxygen exposure near the surface of the films.

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Section: Resultssupporting

confidence: 75%

Section: Resultssupporting

confidence: 55%

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Synthesis of a cuprite thin film by oxidation of a Cu metal precursor utilizing ultrasonically generated water vapor

et al. 2014

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“…These discrepancies can be taken as a first evidence for the presence of electron correlation effects in the open Cu 3d shell. 23,31 As a next step, we compare the results from the GGA+U calculations with the experimental valence band spectrum. Figure 4 (c) reveals that the intensity of feature B in the simulation is now much too small, and that, by contrast, the 8 eV peak in the Cu 3d from the simulation is absent in the experiment.…”

Section: Results B: Valence and Conduction Bandmentioning

confidence: 99%

Correlation effects in CaCu3Ru4O12

Hollmann

Maignan

et al. 2013

Phys. Rev. B

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We have investigated the electronic structure of CaCu3Ru4O12 and LaCu3Ru4O12 using soft x-ray photoelectron and absorption spectroscopy together with band structure and cluster configuration interaction calculations. We found the Cu to be in a robust divalent ionic state while the Ru is more itinerant in character and stabilizes the metallic state. Substitution of Ca by La predominantly affects the Ru states. We observed strong correlation effects in the Cu 3d states affecting the valence band line shape considerably. Using resonant photoelectron spectroscopy at the Cu L3 edge we were able to unveil the position of the Zhang-Rice singlet states in the one-electron removal spectrum of the Cu with respect to the Ru-derived metallic bands in the vicinity of the chemical potential.

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“…This value of U was determined by obtaining the position of the polaron state relative to the VB in Li-doped MgO [43], but can also be found from experimental data [69]. Since U has no effect on the conduction band states, which derive from Ti 3d orbtials, then DFT+U, as used here, cannot give the correct band gap and hence the correct offset of the defect state to the conduction band.…”

Section: Methodsologymentioning

confidence: 99%

Charge compensation in trivalent cation doped bulk rutile TiO₂

Iwaszuk

Nolan²

2011

J. Phys.: Condens. Matter

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Access to the full text of the published version may require a subscription. analyse the charge compensation process with these dopants. With all dopants, DFT delocalises the oxygen hole polaron that results from substitution of Ti with the lower valent cation. DFT also finds an undistorted geometry and does not produce the characteristic polaron state in the band gap. DFT+U and hybrid DFT both localise the polaron, which is accompanied by a distortion to the structure around the oxygen hole site. DFT+U and HSE06 both give a polaron state in the band gap. The band gap underestimation present in DFT+U means that the offset of the gap state from both the valence and conduction band cannot be properly described, while the hybrid DFT offsets should be correct. We have investigated dopant charge compensation by formation of oxygen vacancies. Due to the large 2 2 number of calculations required, we use DFT+U for these studies. We find that the most stable oxygen vacancy site has either a very small positive formation energy or is negative, so that under typical experimental conditions, anion vacancy formation will compensate the dopant. Rights © 2011 IOP Publishing Ltd. This is an author-created, uncopyedited version of an article accepted for publication in Journal

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Electronic structure ofCu2O and CuO

Cited by 1,565 publications

References 38 publications

Synthesis of a cuprite thin film by oxidation of a Cu metal precursor utilizing ultrasonically generated water vapor

Synthesis of a cuprite thin film by oxidation of a Cu metal precursor utilizing ultrasonically generated water vapor

Correlation effects in CaCu3Ru4O12

Charge compensation in trivalent cation doped bulk rutile TiO₂

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Electronic structure ofCu2O and CuO

Cited by 1,565 publications

References 38 publications

Synthesis of a cuprite thin film by oxidation of a Cu metal precursor utilizing ultrasonically generated water vapor

Synthesis of a cuprite thin film by oxidation of a Cu metal precursor utilizing ultrasonically generated water vapor

Correlation effects in CaCu3Ru4O12

Charge compensation in trivalent cation doped bulk rutile TiO2

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Product

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Charge compensation in trivalent cation doped bulk rutile TiO₂