Stable Si-based pentagonal monolayers: high carrier mobilities and applications in photocatalytic water splitting

Li, Xinru; Dai, Ying; Li, Mengmeng; Wei, Wei; Huang, Baibiao

doi:10.1039/c5ta05770a

Cited by 141 publications

(76 citation statements)

References 51 publications

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“…The bonding lengths are d 1 ¼ 1.91Å and d 2 ¼ 1.36Å, which are in good agreement with previous theoretical results. 33 To avoid articial interactions between atom layers, the separation between the layers is set to be 15Å for monolayer penta-SiC 2 .…”

Section: Electronic Band Structure and Bonding Analysis Of Strained Pmentioning

confidence: 99%

“…The calculated electron/ hole DP constants for unstrained penta-SiC 2 are 3.00 eV and 2.98 eV, respectively, which are in good agreement with previous theoretical results. 33 Fig. 8 demonstrates the evolution of the electron (E l-e ) and hole (E l-h ) DP constants along the aand b-directions under uniaxial strains along the a-direction.…”

Section: Strain-engineering Transport Properties Of Penta-sicmentioning

confidence: 99%

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Anisotropic ultrahigh hole mobility in two-dimensional penta-SiC₂ by strain-engineering: electronic structure and chemical bonding analysis

Ning

Zhang

et al. 2017

RSC Adv.

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Section: Electronic Band Structure and Bonding Analysis Of Strained Pmentioning

confidence: 99%

Section: Strain-engineering Transport Properties Of Penta-sicmentioning

confidence: 99%

Anisotropic ultrahigh hole mobility in two-dimensional penta-SiC₂ by strain-engineering: electronic structure and chemical bonding analysis

Ning

Zhang

et al. 2017

RSC Adv.

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“…Among various classes of nanomaterials, two‐dimensional (2D) materials have drawn much attention because of their unique thickness‐dependent electronic and optical properties. Many 2D materials have been predicted and also synthesized after the experimental realization of graphene because the band gap shortcomings of graphene limits its practical applications to high‐speed switching devices, photocatalysts, etc . Other 2D materials such as transition‐metal dichalcogenides (TMDs), phosphorene, Group III–VI monochalcogenides, MXene, and g‐C 3 N 4 provide unique platforms to enhance the photocatalytic activity because of their large surface area, which provides more active sites for catalytic reactions.…”

Section: Introductionmentioning

confidence: 99%

Enhanced Photocatalytic Water Splitting in a C₂N Monolayer by C‐Site Isoelectronic Substitution

Kishore

Ravindran

2017

ChemPhysChem

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Two-dimensional (2D) semiconductors have shown great promise as efficient photocatalysts for water splitting. Tailoring the band gap and band edge positions are the most crucial steps to further improve the photocatalytic activity of 2D materials. Here, we report an improved photocatalytic water splitting activity in a C N monolayer by isoelectronic substitutions at the C-site, based on density functional calculations. Our optical calculations show that the isoelectronic substitutions significantly reduce the band gap of the C N monolayer and thus strongly enhance the absorption of visible light, which is consistent with the observed redshift in the optical absorption spectra. Based on the HSE06 functional, the calculated band edge positions of C Si N and C Ge N monolayers are even more favorable than the pristine C N monolayer for the overall photocatalytic activity. On the other hand, for the C Sn N monolayer, the conduction band minima is more positive than the oxygen reduction potential and, hence, Sn substitution in C N is unfavorable for the water decomposition reaction. In addition, the isoelectronic substitutions improve the separation of e -h pairs, which, in turn, suppress the recombination rate, thereby leading to enhanced photocatalytic activity in this material. Our results imply that Si-, and Ge-substituted C N monolayers will be a promising visible-light photocatalysts for water splitting.

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“…The charge transport is also very important for the photogenerated carriers to quickly arrive at the active site at the surface. Normally, the carrier mobility is used to evaluate the charge transport, which could be calculated by the deformation potential theory [38], as follows [39,40]:…”

Section: Charge Separation and Transportmentioning

confidence: 99%

Janus transition metal dichalcogenides: a superior platform for photocatalytic water splitting

et al. 2020

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Janus two-dimensional (2D) materials, referring to the layers with different surfaces, have attracted intensive research interest due to the unique properties induced by symmetry breaking, and promising applications in energy conversion. Based on the successful experimental synthesis of Janus transition metal dichalcogenides (TMDC), here we present a review on their potential application in photocatalytic overall water splitting, from the perspectives of the latest theoretical and experimental progress. Four aspects which are related to photocatalytic reaction, including the adsorption of water molecules, utilization of sunlight, charge separation and transport, and surface chemical reactions have been discussed, and it is concluded that the Janus structures have better performances than symmetric TMDCs. At the end of this review, we raise further challenges and possible future research directions for Janus 2D materials as water-splitting photocatalysts.

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Stable Si-based pentagonal monolayers: high carrier mobilities and applications in photocatalytic water splitting

Abstract: A new family of Si-based pentagonal monolayers is constructed on the basis of the okayamalite structure by means of first principles calculations.

Cited by 141 publications

References 51 publications

Anisotropic ultrahigh hole mobility in two-dimensional penta-SiC₂ by strain-engineering: electronic structure and chemical bonding analysis

Anisotropic ultrahigh hole mobility in two-dimensional penta-SiC₂ by strain-engineering: electronic structure and chemical bonding analysis

Enhanced Photocatalytic Water Splitting in a C₂N Monolayer by C‐Site Isoelectronic Substitution

Janus transition metal dichalcogenides: a superior platform for photocatalytic water splitting

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Stable Si-based pentagonal monolayers: high carrier mobilities and applications in photocatalytic water splitting

Abstract: A new family of Si-based pentagonal monolayers is constructed on the basis of the okayamalite structure by means of first principles calculations.

Cited by 141 publications

References 51 publications

Anisotropic ultrahigh hole mobility in two-dimensional penta-SiC2 by strain-engineering: electronic structure and chemical bonding analysis

Anisotropic ultrahigh hole mobility in two-dimensional penta-SiC2 by strain-engineering: electronic structure and chemical bonding analysis

Enhanced Photocatalytic Water Splitting in a C2N Monolayer by C‐Site Isoelectronic Substitution

Janus transition metal dichalcogenides: a superior platform for photocatalytic water splitting

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Anisotropic ultrahigh hole mobility in two-dimensional penta-SiC₂ by strain-engineering: electronic structure and chemical bonding analysis

Anisotropic ultrahigh hole mobility in two-dimensional penta-SiC₂ by strain-engineering: electronic structure and chemical bonding analysis

Enhanced Photocatalytic Water Splitting in a C₂N Monolayer by C‐Site Isoelectronic Substitution