Effect of Magnetic Transition Metal (TM = V, Cr, and Mn) Dopant on Characteristics of Copper Nitride

Zhao, Yanghua; Zhang, Qiaoxia; Huang, Saijia; Zhang, Jian; Ren, Shanling; Wang, Haiyun; Wang, Lixia; Yang, Tao; Yang, Jianping; Li, Xing’ao

doi:10.1007/s10948-016-3511-5

Cited by 11 publications

(7 citation statements)

References 30 publications

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“…The corresponding lattice constant is 3.804 Å. Hence, a U eff value of 7.64 eV is also validated by the fact that the dominant experimentally measured lattice constants for stoichiometric Cu 3 N are found between 3.80 Å by Juza and Hahn and 3.815 Å by recent studies of Gallardo-Vega and de la Cruz and Zhao et al The electronic band structure is also shown in Figure . In both cases, the band gap is indirect with a valence band (VB) maximum at point R and a conduction band (CB) minimum at point M. By DFT+U the orbitals participating at the VB maximum are the N p orbitals with 10% contribution, Cu s orbitals with a 15% contribution, and Cu d orbitals with 75% contribution.…”

Section: Resultssupporting

confidence: 62%

“…We have calculated the electronic band structure of the energetically favorable structure of Cu 3 N, , that is, the D0 9 , simple cubic structure of the anti-ReO 3 phase, with space group Pm 3̅ m (No. 221). ,, U eff is considered as a free parameter to be optimized and is scaled between U eff = 0 and 10. The lattice constants and band gaps of Cu 3 N determined in this way are compared against the results obtained by hybrid functional calculations, which have been shown to reproduce accurately the lattice constants and band gaps of nitride semiconductors. , …”

Section: Resultsmentioning

confidence: 99%

“…221). 41,56,80 U eff is considered as a free parameter to be optimized and is scaled between U eff = 0 and 10. The lattice constants and band gaps of Cu 3 N determined in this way are compared against the results obtained by hybrid functional calculations, which have been shown to reproduce accurately the lattice constants and band gaps of nitride semiconductors.…”

Section: Resultsmentioning

confidence: 99%

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Observation of the Direct Energy Band Gaps of Defect-Tolerant Cu₃N by Ultrafast Pump-Probe Spectroscopy

et al. 2020

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Cu 3 N with a cubic crystal structure has been prepared from Cu on fused SiO 2 under a flow of NH 3 :O 2 between 400 and 600 °C. All Cu 3 N layers exhibited distinct maxima in differential transmission at ∼500, 550, and 630, 670 nm with the same spectral structure and shape on a ps timescale as shown by ultrafast pump-probe spectroscopy. We show that the maxima at 630 (≡1.97 eV) and 670 nm (≡1.85 eV) correspond to the M and R direct energy band gaps of Cu 3 N, in excellent agreement with density functional theory calculations of the electronic band structure. These findings are corroborated further by the fact that Cu 3 N as-deposited by reactive sputtering under 100% N 2 at 25 °C and 10 −2 mbar did not exhibit a fine spectral structure due to a smeared density of states, poor crystallinity, and a high density of defects, but annealing under NH 3 :H 2 at 300 °C revealed a similar spectral structure to Cu 3 N obtained from Cu under NH 3 :O 2 . In contrast to the above, we suggest that the peaks at 500 (≡2.48 eV) and 550 nm (≡2.25 eV) might correspond to the M and R direct gaps of certain regions of Cu 3 N under strain that changes the lattice constant and band gap. We discuss the charge carrier generation and recombination mechanisms in terms of Cu interstitials and vacancies that are known to be energetically located near the band edges, thus allowing the observation of the direct energy band gaps in this defect tolerant semiconductor.

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Section: Resultssupporting

confidence: 62%

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

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Observation of the Direct Energy Band Gaps of Defect-Tolerant Cu₃N by Ultrafast Pump-Probe Spectroscopy

et al. 2020

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“…Nevertheless, all these studies concede that Cu 3 N has a narrow bandgap with values ranging from 0.2 to 2.0 eV, exhibiting either metallic or semiconductor behavior [30,34,35]. In fact, the physical and chemical properties of the material not only depend on the synthesis conditions but also on the presence of dopants in the Cu 3 N lattice [36,37].…”

Section: Introductionmentioning

confidence: 99%

Surveying the Synthesis, Optical Properties and Photocatalytic Activity of Cu3N Nanomaterials

Paredes

Rauwel

2022

Nanomaterials

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This review addresses the most recent advances in the synthesis approaches, fundamental properties and photocatalytic activity of Cu3N nanostructures. Herein, the effect of synthesis conditions, such as solvent, temperature, time and precursor on the precipitation of Cu3N and the formation of secondary phases of Cu and Cu2O are surveyed, with emphasis on shape and size control. Furthermore, Cu3N nanostructures possess excellent optical properties, including a narrow bandgap in the range of 0.2 eV–2 eV for visible light absorption. In that regard, understanding the effect of the electronic structure on the bandgap and on the optical properties of Cu3N is therefore of interest. In fact, the density of states in the d-band of Cu has an influence on the band gap of Cu3N. Moreover, the potential of Cu3N nanomaterials for photocatalytic dye-degradation originates from the presence of active sites, i.e., Cu and N vacancies on the surface of the nanoparticles. Plasmonic nanoparticles tend to enhance the efficiency of photocatalytic dye degradation of Cu3N. Nevertheless, combining them with other potent photocatalysts, such as TiO2 and MoS2, augments the efficiency to 99%. Finally, the review concludes with perspectives and future research opportunities for Cu3N-based nanostructures.

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“…Cu 3 N, a metastable covalent compound, possesses an antitrioxide lattice structure. The lattice constant of Cu 3 N is 0.3815 nm [6][7][8][9]. In Cu 3 N crystals, Cu atoms fail to occupy the position of (1 1 1) crystal surface, thereby leaving many gaps in the crystal structure.…”

Section: Introductionmentioning

confidence: 99%

Crystal structure and optical properties of silver-doped copper nitride films (Cu₃N:Ag) prepared by magnetron sputtering

Xiao¹,

Qi²,

Gong³

et al. 2018

J. Phys. D: Appl. Phys.

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Silver-doped copper nitride (Cu3N:Ag) films were prepared by using radio frequency and a direct current magnetron sputtering method. The effects of silver doping on the crystal structure, surface morphology, and optical properties of the films were investigated. Results demonstrated that Ag doping influences the preferred growth orientation of the films. With the increased Ag content, the films grow from the (1 0 0) crystal face to the (1 1 1) crystal face. Ag doping changes the lattice constant, grain size, and optical band gap of Cu3N:Ag films. Cu3N:Ag films achieve the most remarkable crystallinity at 0.23 at% of Ag with lattice constant and optical band gap of 0.381 88 nm and 1.30 eV, respectively. Moreover, the doped Ag atoms fill the hollows in the Cu3N lattice and consequently reach the high-energy defect level. These atoms also generate impurity compound centers at high-energy level, shorten the non-equilibrium carrier lifetime of the films, and weaken the electronic transportation of the films.

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Effect of Magnetic Transition Metal (TM = V, Cr, and Mn) Dopant on Characteristics of Copper Nitride

Cited by 11 publications

References 30 publications

Observation of the Direct Energy Band Gaps of Defect-Tolerant Cu₃N by Ultrafast Pump-Probe Spectroscopy

Observation of the Direct Energy Band Gaps of Defect-Tolerant Cu₃N by Ultrafast Pump-Probe Spectroscopy

Surveying the Synthesis, Optical Properties and Photocatalytic Activity of Cu3N Nanomaterials

Crystal structure and optical properties of silver-doped copper nitride films (Cu₃N:Ag) prepared by magnetron sputtering

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Effect of Magnetic Transition Metal (TM = V, Cr, and Mn) Dopant on Characteristics of Copper Nitride

Cited by 11 publications

References 30 publications

Observation of the Direct Energy Band Gaps of Defect-Tolerant Cu3N by Ultrafast Pump-Probe Spectroscopy

Observation of the Direct Energy Band Gaps of Defect-Tolerant Cu3N by Ultrafast Pump-Probe Spectroscopy

Surveying the Synthesis, Optical Properties and Photocatalytic Activity of Cu3N Nanomaterials

Crystal structure and optical properties of silver-doped copper nitride films (Cu3N:Ag) prepared by magnetron sputtering

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Product

Resources

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Observation of the Direct Energy Band Gaps of Defect-Tolerant Cu₃N by Ultrafast Pump-Probe Spectroscopy

Observation of the Direct Energy Band Gaps of Defect-Tolerant Cu₃N by Ultrafast Pump-Probe Spectroscopy

Crystal structure and optical properties of silver-doped copper nitride films (Cu₃N:Ag) prepared by magnetron sputtering