First principles study on the influence of electronic configuration of M on Cu3NM: M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni

Huang, Wei; Li, Xing’ao; Zhao, Jinyang; Wu, Zhenli; Yang, Tao; Ma, Yanwen; Huang, Wei; Kai-Lun, Yao

doi:10.1016/j.comptc.2013.10.017

Cited by 16 publications

(6 citation statements)

References 16 publications

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“…Moreover, recent studies suggest that both covalent and ionic bonds connect Cu and N atoms in undoped Cu3N [30]. On the other hand, for M-doped Cu3N, the bond coordination has a covalent character as the interactions between the inserted M and Cu atoms dominate [42,92]. Undoped Cu3N tends to be insulating due to defect states created by metallic and non-metallic vacancies of Cu and N, respectively [93].…”

Section: Electronic Structure and Band Gapmentioning

confidence: 99%

Section: Electronic Structure and Band Gapmentioning

confidence: 99%

“…For instance, computational calculations reveal that pure Cu 3 N is a semiconductor with a small indirect band gap equal to 0.38 eV. In contrast, for M-doped Cu 3 N (M = Sc, Ti, V, Cr, Mn, Fe, Co and Ni), the band gap becomes negligible, giving rise to the metallic character of Cu 3 N [42]. Other studies confirm a semiconducting behavior but suggest that pure Cu 3 N presents an indirect band gap of 0.32 eV and direct gaps of 1.09 and 0.87 eV, whereas for Cu 3 N-N rich compounds, a partially filled spin-resolved narrow band of new electronic bandgap states at the Fermi energy is observed [97].…”

Section: Electronic Structure and Band Gapmentioning

confidence: 99%

“…In addition, some metallic nanoparticles such as Ag, Au and Cu display localized surface plasmon resonance (LSPR) that enhances their optical and electrical properties. In general, metal-semiconductor junctions tend to enhance the physicochemical performances of the heterostructures [38,42].…”

Section: Introductionmentioning

confidence: 99%

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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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Section: Electronic Structure and Band Gapmentioning

confidence: 99%

Section: Electronic Structure and Band Gapmentioning

confidence: 99%

Section: Electronic Structure and Band Gapmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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

Paredes

Rauwel

2022

Nanomaterials

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“…Among the transition metal-rich nitride systems, copper nitride (Cu 3 N) has attained significant importance due to its special anti-ReO 3 crystal structure, which contains corner-shared Cu–N octahedra arranged in a cubic lattice . The unit cell of Cu 3 N has a void in the center, which can host many zerovalent transition metal ions such as Ni, Cr, Fe, and Co. − The most attractive characteristic feature of Cu 3 N is a semiconductor with an indirect band gap energy ∼1.4 eV and its optical absorption coefficient value of ∼10 5 cm –1 , which is ideal for solar energy conversion. There are several approaches to increase the light absorption property of a semiconductor.…”

Section: Introductionmentioning

confidence: 99%

Cu₃N Nanocrystals Decorated with Au Nanoparticles for Photocatalytic Degradation of Organic Dyes

Barman

Paul

Ghosh

et al. 2019

ACS Appl. Nano Mater.

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Copper-rich nitride (Cu 3 N) nanocrystals have been synthesized by thermal decomposition of copper nitrate (Cu(NO 3 ) 2 , 3H 2 O) in the presence of oleylamine and 1-octadecene. Thermal-and light-induced thermal processes are used to grow Au nanoparticles with variable sizes to tune physiochemical properties of Au−Cu 3 N nanoheterostructures. Localized surface plasmon resonance (in the case of ∼10 nm sized Au nanoparticles) and efficient charge separation due to favorable band alignment are proved to be effective for better photocatalytic dye degradation in the presence of solar light as well as green light-emitting diodes.

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Evaluating Sulfur as a P‐Type Dopant in Cu₃N Using Ab Initio Methods

Alqunais,

Islam,

Dumre

et al. 2024

Physica Status Solidi (b)

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Copper nitride (Cu3N) is an environmentally friendly semiconducting material with bipolar doping capability and is of interest to various applications. As deposited Cu3N films have inherent n‐type conductivity, further controllable n‐type doping is possible by introducing metal impurities. First‐principles methods based on density functional theory and beyond have been employed to study the p‐type doping behavior of sulfur atoms in Cu3N. The structural, electronic, optical, and thermal properties of pure Cu3N and sulfur‐doped Cu3N are computed for single and 3 × 3 × 3 supercells. Sulfur doping causes a shift from intrinsic n‐type to p‐type behavior. This study confirms that sulfur atoms in sulfur‐doped copper nitride preferentially occupy interstitial positions over nitrogen substitution, face‐centered, or copper substitution sites. Due to this change and an increased lattice constant, Cu3N becomes a softer material with a larger bandgap in the single‐cell alloy. Doped Cu3N supercell results show significant changes in optical properties appropriate for solar and other photoelectric applications. Cu3N:S exhibits remarkable enhancements in power factor and thermal and electrical conductivity, indicating potentially better performance in thermoelectric applications. The dielectric constant and absorption coefficient also significantly change with the incorporation of sulfur into Cu3N.

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First principles study on the influence of electronic configuration of M on Cu3NM: M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni

Cited by 16 publications

References 16 publications

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

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

Cu₃N Nanocrystals Decorated with Au Nanoparticles for Photocatalytic Degradation of Organic Dyes

Evaluating Sulfur as a P‐Type Dopant in Cu₃N Using Ab Initio Methods

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First principles study on the influence of electronic configuration of M on Cu3NM: M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni

Cited by 16 publications

References 16 publications

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

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

Cu3N Nanocrystals Decorated with Au Nanoparticles for Photocatalytic Degradation of Organic Dyes

Evaluating Sulfur as a P‐Type Dopant in Cu3N Using Ab Initio Methods

Contact Info

Product

Resources

About

Cu₃N Nanocrystals Decorated with Au Nanoparticles for Photocatalytic Degradation of Organic Dyes

Evaluating Sulfur as a P‐Type Dopant in Cu₃N Using Ab Initio Methods