First principles study of anti-ReO3 type Cu3N and Sc-doped Cu3N on structural, elastic and electronic properties

Huang, Wei; Li, Xing’ao; Zhao, Jinyang; Wu, Zhenli; Yang, Tao; Ma, Yanwen; Yao, K.L.

doi:10.1016/j.comptc.2013.06.009

Cited by 12 publications

(3 citation statements)

References 25 publications

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“…The CB minimum is dominated by p orbitals with 65% contribution and d orbitals with 35% contribution of Cu atoms. These findings are in good agreement with electronic band structure calculations carried out previously on Cu 3 N. ,− …”

Section: Resultssupporting

confidence: 92%

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: 92%

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

et al. 2020

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“…Much of the previous DFT work on Cu 3 N uses functionals likely to inaccurately determine the band gap [64][65][66]. Evaluation of the HSE06 band structure along a reciprocal space path tracing all edges of the irreducible primitive cubic Brillouin zone [67] [see Fig.…”

Section: Theoretical Studiesmentioning

confidence: 99%

Atypically small temperature-dependence of the direct band gap in the metastable semiconductor copper nitrideCu3N

et al. 2017

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The temperature-dependence of the direct band gap and thermal expansion in the metastable anti-ReO 3 semiconductor Cu 3 N are investigated between 4.2 and 300 K by Fourier-transform infrared spectroscopy and x-ray diffraction. Complementary refractive index spectra are determined by spectroscopic ellipsometry at 300 K. A direct gap of 1.68 eV is associated with the absorption onset at 300 K, which strengthens continuously and reaches a magnitude of 3.5×10 5 cm −1 at 2.7 eV, suggesting potential for photovoltaic applications. Notably, the direct gap redshifts by just 24 meV between 4.2 and 300 K, giving an atypically small band-gap temperature coefficient dE g /dT of −0.082 meV/K. Additionally, the band structure, dielectric function, phonon dispersion, linear expansion, and heat capacity are calculated using density functional theory; remarkable similarities between the experimental and calculated refractive index spectra support the accuracy of these calculations, which indicate beneficially low hole effective masses and potential negative thermal expansion below 50 K. To assess the lattice expansion contribution to the band-gap temperature-dependence, a quasiharmonic model fit to the observed lattice contraction finds a monotonically decreasing linear expansion (descending past 10 −6 K −1 below 80 K), while estimating the Debye temperature, lattice heat capacity, and Grüneisen parameter. Accounting for lattice and electron-phonon contributions to the observed band-gap evolution suggests average phonon energies that are qualitatively consistent with predicted maxima in the phonon density of states. As band-edge temperature-dependence has significant consequences for device performance, copper nitride should be well suited for applications that require a largely temperature-invariant band gap.

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“…Asano et al have employed Cu 3 N as a write-once recording media device by changing the optical properties before and after thermal decomposition. 15 Li et al have used Cu 3 N as a host to intercalate La atoms using reactive magnetron sputtering; the structure, surface morphology, thickness, deposition rates, and resistivity of the corresponding Cu 3 NLa films were analyzed. 10 Moreover, the properties of Cu 3 N can be changed by association with other elements such as Li,11 Pd, 12 In, 13 Zn, 14 and Sc.…”

Section: Introductionmentioning

confidence: 99%

Synthesis of copper nitride films doped with Fe, Co, or Ni by reactive magnetron sputtering

Yang

Huang

Wang

et al. 2014

Journal of Vacuum Science &Amp; Technology A: Vacuum, Surfaces, and Films

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Copper nitride (Cu 3 N) and Fe-, Co-, and Ni-doped Cu 3 N films were prepared by reactive magnetron sputtering. The films were deposited on silicon substrates at room temperature using pure Cu target and metal chips. The molar ratio of Cu to N atoms in the as-prepared Cu 3 N film was 2.7:1, which is comparable with the stoichiometry ratio 3:1. X-ray diffraction measurements showed that the films were composed of Cu 3 N crystallites with anti-ReO 3 structure and adopted different preferred orientations. The reflectance of the four samples decreased in the wavelength range of 400-830 nm, but increased rapidly within wavelength range of 830-1200 nm. Compared with the Cu 3 N films, the resistivity of the doped Cu 3 N films decreased by three orders of magnitude. These changes have great application potential in optical and electrical devices based on Cu 3 N films.

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First principles study of anti-ReO3 type Cu3N and Sc-doped Cu3N on structural, elastic and electronic properties

Cited by 12 publications

References 25 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

Atypically small temperature-dependence of the direct band gap in the metastable semiconductor copper nitrideCu3N

Synthesis of copper nitride films doped with Fe, Co, or Ni by reactive magnetron sputtering

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First principles study of anti-ReO3 type Cu3N and Sc-doped Cu3N on structural, elastic and electronic properties

Cited by 12 publications

References 25 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

Atypically small temperature-dependence of the direct band gap in the metastable semiconductor copper nitrideCu3N

Synthesis of copper nitride films doped with Fe, Co, or Ni by reactive magnetron sputtering

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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