Pentagraphyne: a new carbon allotrope with superior electronic and optical property

Deb, Jyotirmoy; Paul, Debolina; Sarkar, Utpal

doi:10.1039/d0tc04245e

Cited by 57 publications

(60 citation statements)

References 55 publications

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“…Finally, Mg-doped Cd 1−δ S sample has also three peaks but at 5.77, 4.4 and 0.43 eV. Furthermore, the first peak of ε 2 corresponded to the optical band gap, which is the threshold for optical transition between VBM and CBM (Deb and Sarkar 2021;Deb et al 2020). The optical band gap of CdS, Mg-doped (CdS, Cd 1−δ S, CdS 1−δ and CdS 1−δ O δ ) samples are 2.1, 2.38, 2.5, 0.47 and 2.01 eV, respectively.…”

Section: Electronic Analysismentioning

confidence: 95%

Optical and electronic correlation in Mg-doped nano cadmium sulfide

Mohamed

Ahmed

2021

Opt Quant Electron

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Nano Cd 0.9 Mg 0.05 S was synthesized applying the thermolysis technique in air and under flow of nitrogen. Samples obtained exhibited CdS structure with two phases. Rietveld refinement analysis was used to determine the different structure parameters. Analysis of UV-Vis absorption spectra disclosed that the optical band gap of CdS sample prepared in N 2 is less than that of the corresponding sample prepared in air. The optical band gap of CdS (air) sample was decreased as it doped with Mg while it increased as Mg doped CdS (N 2 ) sample. The photoluminescence (PL) intensities of CdS samples were enhanced when they doped with Mg. Moreover, the PL intensity of CdS (air) increased further as it prepared under nitrogen. The emitted PL colors (violet, blue and green) depended on the condition of preparation of the different samples. Density functional theory calculation (DFT) was applied to explain the variation in the optical band gap of CdS upon doping with Mg. DFT calculation revealed that the absorption, refractive index, extinction coefficient, the dielectric properties and photoconductivity response were affected by the kind of defects in the sample. Mg-doped stoichiometric or non-stoichiometric CdS have a non-magnetic nature.

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Section: Electronic Analysismentioning

confidence: 95%

Optical and electronic correlation in Mg-doped nano cadmium sulfide

Mohamed

Ahmed

2021

Opt Quant Electron

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“…In 2020, pentagraphyne [42] was described as a sp 1sp 2 -sp 3 semiconducting material with a band gap value of 0.977 eV and thermal stability up to 1000K. Its Young's module and Poisson's ratio are 53.59 GPa and 0.47, respectively.…”

Section: Pseudo-graphene Crystals With Metallic Electronic Band Structurementioning

confidence: 99%

“…10. Pseudo-graphene crystals: a) pentagraphyne reported in [42], b) penta-graphene reported in [43], c) graphyne reported in [36] (-graphyne [69]), d) graphdiyne reported in [91], e) tetrahexcarbon reported in [46] (squarographene [37]), f) Me-graphene reported in [41] (C568-sheet [92]). Red rhombs, squares, or rectangle mark the borders of the primitive cells in pseudo-graphene crystal lattice.…”

Section: Pseudo-graphene Crystals With Metallic Electronic Band Structurementioning

confidence: 99%

“…In such crystal one can observe high density of carbon atomic rings with defects, organized in periodic manner. These crystals are commonly called as graphene allotropes [40,41] and carbon allotropes [42,43]. However, no one has suggested a unified nomenclature for such materials yet.…”

Section: Introductionmentioning

confidence: 99%

“…Based on a defect structure, pseudo-graphene can possess various properties different from pristine graphene [46]. For example, a pseudo-graphene can be a semimetal [47] or a semiconductor [48] with great usage potential [42], or it can be highly thermal resistant [41],or possess enhanced mechanical characteristics [49].…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Structure and Properties of Pseudo-Graphenes. Review

Abramenko¹,

Rozhkov²,

Kolesnikova³

et al. 2020

Rev Adv Mater Tech

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In this review, we consider structure and properties of pseudo-graphenes -graphene-like crystals with high density of non-hexagonal (defective or improper) carbon atomic rings. As an introduction, graphene and its properties are briefly described and disclination defects in graphene are considered. Then, numerous articles presenting graphene allotropes and carbon allotropes are analyzed. As a result, a term pseudographene for description of materials with high density of improper carbon atomic rings arranged periodically is proposed and a unified classification of pseudo-graphenes regarding the materials from available articles is suggested. The materials chart is created based on proposed classification and materials properties. In this chart, two categories are reviewed separately: sp 2 pseudo-graphenes and non-sp 2 pseudo-graphenes. The analyzed materials are subdivided into semiconductors, metals, semimetals, and superconductors.

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Density functional theory and ab‐initio molecular dynamics calculations on the opto‐electronic, spintronic, and energies of pure and TiO _x doped monatomic γ‐graphyne

Rafique

Osama

Lougou

2022

Intl J of Energy Research

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In this work, density functional theory and molecular dynamics (MD) calculations are performed on TiO x (ie, x = 1-3) doped γ-graphyne to modify its structural, opto-electronic, and spintronic characteristics. Obtained negative binding energies (E b ) values and MD calculations suggest that TiO x substitution in γ-graphyne is thermodynamically stable. Furthermore, the direction of charge transfer occurs from TiO 1(2) clusters to the γ-graphyne, whereas in case of TiO 3 , γ-graphyne lends its charge carriers to impurity cluster. TiO 2(3) cluster doping converts nonmagnetic γ-graphyne to a magnetic material having $2.00 μ B magnetic moment. TiO doped γ-graphyne displays nonmagnetic narrow band indirect semiconductor behavior at M-point with $1.0 eV band gap.Since TiO 2(3) cluster doped γ-graphynes carried magnetic behavior, hence displayed spin polarized band structures. During spin down band, TiO 2 doped γ-graphyne carries $0.7 eV band gap having n-type dopant nature. Similarly, during spin up channel, TiO 3 doped γ-graphyne carries $0.9 eV direct band gap semiconductor behavior. Blue shift appears in absorption and extinction coefficient plots after TiO x substitution in γ-graphyne. Likewise, static reflectivity and refractive index parameters are improved having maximum of 0.65 and 8 peak intensities, respectively. Our obtained results suggest a viable way forward for making functional hybrid γ-graphynes to be used in opto-electronic and spintronic device applications.

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Pentagraphyne: a new carbon allotrope with superior electronic and optical property

Abstract: Here we proposed a novel two-dimensional (2D) carbon allotrope namely pentagraphyne (PG-yne) which is energetically favourable than other graphyne members, including experimentally synthesized graphyne and graphdiyne monolayer. State-of-the-art theoretical calculations...

Cited by 57 publications

References 55 publications

Optical and electronic correlation in Mg-doped nano cadmium sulfide

Optical and electronic correlation in Mg-doped nano cadmium sulfide

Structure and Properties of Pseudo-Graphenes. Review

Density functional theory and ab‐initio molecular dynamics calculations on the opto‐electronic, spintronic, and energies of pure and TiO _x doped monatomic γ‐graphyne

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Pentagraphyne: a new carbon allotrope with superior electronic and optical property

Abstract: Here we proposed a novel two-dimensional (2D) carbon allotrope namely pentagraphyne (PG-yne) which is energetically favourable than other graphyne members, including experimentally synthesized graphyne and graphdiyne monolayer. State-of-the-art theoretical calculations...

Cited by 57 publications

References 55 publications

Optical and electronic correlation in Mg-doped nano cadmium sulfide

Optical and electronic correlation in Mg-doped nano cadmium sulfide

Structure and Properties of Pseudo-Graphenes. Review

Density functional theory and ab‐initio molecular dynamics calculations on the opto‐electronic, spintronic, and energies of pure and TiO x doped monatomic γ‐graphyne

Contact Info

Product

Resources

About

Density functional theory and ab‐initio molecular dynamics calculations on the opto‐electronic, spintronic, and energies of pure and TiO _x doped monatomic γ‐graphyne