Linear and nonlinear optical properties for AA and AB stacking of carbon nitride polymorph (C<sub>3</sub>N<sub>4</sub>)

Reshak, A.H.; Khan, Saleem Ayaz; Auluck, S.

doi:10.1039/c4ra00388h

Cited by 31 publications

(17 citation statements)

References 82 publications

(88 reference statements)

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“…77 We also calculate band-gaps of AA (3.21 eV) and AB (3.39 eV) stacking using HSE with plane-wave basis and found reasonable agreement among vLB, HSE and experiments. Our predictions match 25,27,[39][40][41][42][43][74][75][76] and experiments. 1,2,7-10,39, 77 The HSE calculations are done with plane-wave basis.…”

Section: Graphitic Phasessupporting

confidence: 81%

Exploring the role of electronic structure on photo-catalytic behavior of carbon-nitride polymorphs

Datta,

Singh,

Jana

et al. 2019

Preprint

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We provide a comprehensive account of structural, electronic, and optical properties of carbonnitride (C 3 N 4 ) polymorphs. We employ density-functional theory with two different basis sets for better predictions of structural and electronic band-gap properties: (a) a localized tight-binding basis with an improved semi-empirical exchange functional for more rapid and robust predictions; and (b) a plane-wave basis using a hybrid functional for validation. The predicted lattice constants, bulk moduli, and band gaps are in good agreement with existing experiments and theory, which verifies our predictions are reliable and basis-set independent. The optimal band gap, HOMO-LUMO position, and optical properties show the suitability of γ-C 3 N 4 in photocatalytic applications, while its work function shows orientation dependence with favorable valence and conduction band edges along the (110) direction. We also explore the effect of pressure on structural stability, optical properties, and photocatalytic behavior of γ-C 3 N 4 . Our study suggest an opportunity to tune properties by introducing defects to further improve photocatalytic performance of nitrides.

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Section: Graphitic Phasessupporting

confidence: 81%

Exploring the role of electronic structure on photo-catalytic behavior of carbon-nitride polymorphs

Datta,

Singh,

Jana

et al. 2019

Preprint

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“…It consists of two parts, real and imaginary part. The real part is correlated to electric polarizability of the material while the imaginary part show the absorption of energy and transition of electron to excited states [49][50][51][52].…”

Section: Optical Propertiesmentioning

confidence: 99%

First‐principles calculations to investigate structural stabilities, mechanical and optoelectronic properties of NbCoSn and NbFeSb half‐Heusler compounds

Zerrouki

Rached

et al. 2020

Int J of Quantum Chemistry

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The aim of this work was to study by means of the full potential linear muffin‐tin orbital method within generalized gradient approximation (GGA) and GGA + U approach the various physical properties of the NbCoSn and NbFeSb half‐Heusler compounds. The equilibrium ground states properties were calculated and compared with available experimental and theoretical data. The elastic constants have been calculated, and revealed that our compounds are mechanically stable. The obtained elastic modulus divulged that our compounds are elastically anisotropic and categorizing them as brittle compounds. The GGA approach showed a semi‐conductor nature. However, the GGA + U approach showed a significant improvement over other theoretical work. We remarked from the band structures that the two materials showed a p‐type semiconductor, with relatively high power factors. Furthermore, the optical quantities are calculated and discussed in detail. Hence, by our findings, the studied compounds could be used for thermoelectric and optoelectronic applications.

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“…Recently, graphitic carbon nitride (g-C 3 N 4 ) has attracted attention as a metal-free catalyst. [24][25][26][27][28] Compared with traditional inorganic semiconductors, g-C 3 N 4 possesses a narrow band gap of $2.7 eV, [29][30][31][32] good resistance to thermal and chemical damage (acid, base and organic solvent), 4,33 and visible absorption at approximately 450-460 nm. [34][35][36] Nevertheless, in the stability experiment, there is a problem of mass loss due to the powdered g-C 3 N 4 .…”

Section: Introductionmentioning

confidence: 99%

Regenerable g-C₃N₄–chitosan beads with enhanced photocatalytic activity and stability

et al. 2018

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In this study, a series of regenerable graphitic carbon nitride-chitosan (g-C 3 N 4 -CS) beads were successfully synthesized via the blend crosslinking method. The prepared beads were characterized by scanning electron microscopy (SEM), thermogravimetric analysis (TGA), X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FT-IR), diffuse reflectance spectroscopy (DRS), photoluminescence (PL) spectroscopy, and X-ray photoelectron spectroscopy (XPS). The structural characterization results indicate that the g-C 3 N 4 granules were uniformly distributed on the surface of the chitosan matrix, and the structures of g-C 3 N 4 and CS are maintained. In addition, the prepared g-C 3 N 4 -CS beads exhibited efficient MB degradation and stability. The optimum photocatalytic activity of our synthesized g-C 3 N 4 -CS beads was higher than that of the bulk g-C 3 N 4 by a factor of 1.78 for MB. The improved photocatalytic activity was predominantly attributed to the synergistic effect between in situ adsorption and photocatalytic degradation. In addition, the reacted g-C 3 N 4 -CS beads can be regenerated by merely adding sodium hydroxide and hydrogen peroxide. Additionally, the regenerated g-C 3 N 4 -CS beads exhibit excellent stability after four runs, while the mass loss is less than 10%. This work might provide guidance for the design and fabrication of easily regenerated g-C 3 N 4 -based photocatalysts for environmental purification.

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Linear and nonlinear optical properties for AA and AB stacking of carbon nitride polymorph (C₃N₄)

Cited by 31 publications

References 82 publications

Exploring the role of electronic structure on photo-catalytic behavior of carbon-nitride polymorphs

Exploring the role of electronic structure on photo-catalytic behavior of carbon-nitride polymorphs

First‐principles calculations to investigate structural stabilities, mechanical and optoelectronic properties of NbCoSn and NbFeSb half‐Heusler compounds

Regenerable g-C₃N₄–chitosan beads with enhanced photocatalytic activity and stability

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Linear and nonlinear optical properties for AA and AB stacking of carbon nitride polymorph (C3N4)

Cited by 31 publications

References 82 publications

Exploring the role of electronic structure on photo-catalytic behavior of carbon-nitride polymorphs

Exploring the role of electronic structure on photo-catalytic behavior of carbon-nitride polymorphs

First‐principles calculations to investigate structural stabilities, mechanical and optoelectronic properties of NbCoSn and NbFeSb half‐Heusler compounds

Regenerable g-C3N4–chitosan beads with enhanced photocatalytic activity and stability

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Product

Resources

About

Linear and nonlinear optical properties for AA and AB stacking of carbon nitride polymorph (C₃N₄)

Regenerable g-C₃N₄–chitosan beads with enhanced photocatalytic activity and stability