Electronic structure and spectra of CuO

Ekuma, Chinedu; Анисимов, В. И.; Moreno, Juana; Jarrell, Mark

doi:10.1140/epjb/e2013-40949-5

Cited by 87 publications

(61 citation statements)

References 67 publications

(151 reference statements)

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“…41 However, calculations accounting for SOC found the band gap to start at the Fermi level and be 1.2 eV in magnitude. 45 This value agrees better with experimental values and supports the claim that SOC is an important factor for this class of compounds.…”

Section: ■ Introductionsupporting

confidence: 88%

“…In addition to the strong Coulombic interactions mentioned above, a recent investigation, focused on elucidating the electronic structure of CuO, found that spin−orbit coupling (SOC) also plays an important role. 45 Without SOC, the valence band ends 1.17 eV above the Fermi level, after which there is a small gap of 0.49 eV, consistent with prior theoretical estimates. 41 However, calculations accounting for SOC found the band gap to start at the Fermi level and be 1.2 eV in magnitude.…”

Section: ■ Introductionsupporting

confidence: 87%

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Preparation and Instability of Nanocrystalline Cuprous Nitride

et al. 2015

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Low-dimensional cuprous nitride (Cu 3 N) was synthesized by nitridation (ammonolysis) of cuprous oxide (Cu 2 O) nanocrystals using either ammonia (NH 3 ) or urea (H 2 NCONH 2 ) as the nitrogen source. The resulting nanocrystalline Cu 3 N spontaneously decomposes to nanocrystalline CuO in the presence of both water and oxygen from air at room temperature. Ammonia was produced in 60% chemical yield during Cu 3 N decomposition, as measured using the colorimetric indophenol method. Because Cu 3 N decomposition requires H 2 O and produces substoichiometric amounts of NH 3 >, we conclude that this reaction proceeds through a complex stoichiometry that involves the concomitant release of both N 2 and NH 3 . This is a thermodynamically unfavorable outcome, strongly indicating that H 2 O (and thus NH 3 production) facilitate the kinetics of the reaction by lowering the energy barrier for Cu3N decomposition. The three different Cu 2 O, Cu 3 N, and CuO nanocrystalline phases were characterized by a combination of optical absorption, powder Xray diffraction, transmission electron microscopy, and electronic density of states obtained from electronic structure calculations on the bulk solids. The relative ease of interconversion between these interesting and inexpensive materials bears possible implications for catalytic and optoelectronic applications. Disciplines Chemistry | Inorganic Chemistry CommentsReprinted (adapted) with permission from Inorganic Chemistry 54 (2015) ABSTRACT: Low-dimensional cuprous nitride (Cu 3 N) was synthesized by nitridation (ammonolysis) of cuprous oxide (Cu 2 O) nanocrystals using either ammonia (NH 3 ) or urea (H 2 NCONH 2 ) as the nitrogen source. The resulting nanocrystalline Cu 3 N spontaneously decomposes to nanocrystalline CuO in the presence of both water and oxygen from air at room temperature. Ammonia was produced in 60% chemical yield during Cu 3 N decomposition, as measured using the colorimetric indophenol method. Because Cu 3 N decomposition requires H 2 O and produces substoichiometric amounts of NH 3 , we conclude that this reaction proceeds through a complex stoichiometry that involves the concomitant release of both N 2 and NH 3 . This is a thermodynamically unfavorable outcome, strongly indicating that H 2 O (and thus NH 3 production) facilitate the kinetics of the reaction by lowering the energy barrier for Cu 3 N decomposition. The three different Cu 2 O, Cu 3 N, and CuO nanocrystalline phases were characterized by a combination of optical absorption, powder X-ray diffraction, transmission electron microscopy, and electronic density of states obtained from electronic structure calculations on the bulk solids. The relative ease of interconversion between these interesting and inexpensive materials bears possible implications for catalytic and optoelectronic applications.

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Section: ■ Introductionsupporting

confidence: 88%

Section: ■ Introductionsupporting

confidence: 87%

Preparation and Instability of Nanocrystalline Cuprous Nitride

et al. 2015

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“…Recently, Wang et al predicted that the indirect band gap of Cu 4 O 3 is 1.59 eV [4]. As for CuO, the type of band gap of CuO remains controversial; in some studies its band gap is suggested to be direct [16,17,18], but it is considered that its band gap is indirect in other studies [1,19,20], and its accurate band gap value is still a greater challenge for electronic structure calculations.…”

Section: Introductionmentioning

confidence: 99%

The Phase Evolution and Physical Properties of Binary Copper Oxide Thin Films Prepared by Reactive Magnetron Sputtering

et al. 2018

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P-type binary copper oxide semiconductor films for various O2 flow rates and total pressures (Pt) were prepared using the reactive magnetron sputtering method. Their morphologies and structures were detected by X-ray diffraction, Raman spectrometry, and SEM. A phase diagram with Cu2O, Cu4O3, CuO, and their mixture was established. Moreover, based on Kelvin Probe Force Microscopy (KPFM) and conductive AFM (C-AFM), by measuring the contact potential difference (VCPD) and the field emission property, the work function and the carrier concentration were obtained, which can be used to distinguish the different types of copper oxide states. The band gaps of the Cu2O, Cu4O3, and CuO thin films were observed to be (2.51 ± 0.02) eV, (1.65 ± 0.1) eV, and (1.42 ± 0.01) eV, respectively. The resistivities of Cu2O, Cu4O3, and CuO thin films are (3.7 ± 0.3) × 103 Ω·cm, (1.1 ± 0.3) × 103 Ω·cm, and (1.6 ± 6) × 101 Ω·cm, respectively. All the measured results above are consistent.

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“…Although CuO has received wide attention since the discovery of high temperature cuprate superconductors, its electronic structure has not been fully settled. The onset of direct-allowed absorption has been determined at 1.57 eV at low temperature [15], but the type of band gap (direct [28][29][30] or indirect [12,16,21,31]) remains controversial. The correlated nature of CuO presents a greater challenge for electronic structure calculations.…”

mentioning

confidence: 99%