How functional groups change the electronic structure of graphdiyne: Theory and experiment

Ketabi, Niloofar; Tolhurst, Thomas M.; Leedahl, Brett; Liu, Huibiao; Li, Yuliang; Moewes, A.

doi:10.1016/j.carbon.2017.07.037

Cited by 47 publications

(40 citation statements)

References 30 publications

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“…[5] As a new member of the carbon family, GD is 2-D carbon-network structure composed of sp and sp 2 hybrids and it is developed from the graphene family, so it is an all-carbon two-dimensional planar structure. [6] The conjugated benzene rings connected by a 1, 3-diyne bond form a two-dimensional planar network structure with prominent semiconductor prop-erties of rich carbon chemical bonds, large conjugated system, wide interplanar spacing, porosity, excellently chemical and thermal stability, etc.. [7][8][9] Compared with no band-gap of graphene, GD can show a band-gap in the range from 0.46-1.22 eV, which exhibits a promising application in more fields of solar cells, photodetectors, electrocatalysts and photo-catalysis etc.. [10] However, since it was first reported by Haley et al in 1997, [10][11] it has not been successfully synthesized until 2010 by Li et al. [12] Thereafter, GD doped with various elements has been reported successively.…”

Section: Introductionmentioning

confidence: 99%

Distinctive Improved Synthesis and Application Extensions Graphdiyne for Efficient Photocatalytic Hydrogen Evolution

Yang

Wang

et al. 2020

ChemCatChem

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Graphdiyne (GD), a novel two‐dimension carbon hybrid material, due to its unique and excellent properties, has been widely concerned since this innovative material was successfully synthesized by Prof. Yuliang Li in 2010. Traditionally, its synthesis method is growing graphdiyne on copper foils or foam copper as a base catalytic material to deliver copper ions (Cu2+) under pyridine conditions. Here, an innovative progress for graphdiyne preparation approach of using Cu+ ion as a catalytic material is reported and its application in extending to the photocatalytic water‐splitting to produce hydrogen in situ as well. In detail, by means of cuprous iodide used as a catalyst‐carrier to grow a graphdiyne in a pyridine solution of monomeric hexynylbenzene and such CuI‐graphdiyne composite catalyst is directly applied to photocatalytic hydrogen production in situ. Meanwhile, the hydrogen production of GD and CuI are 29.42 μmol/5 h and 156.49 μmol/5 h, respectively. In particular, the composite catalyst GD‐CuI exhibits an optimum photo‐catalytic hydrogen production activity (465.95 μmol/5 h) which is 15.8 times and 3.0 times that of pure GD and CuI respectively. This rational design, one‐step construction of GD‐CuI, successfully enhances photo‐catalytic hydrogen evolution activity. The deeper characterization study results such as TEM, SEM, XPS, XRD, UV‐vis DRS, Transient photocurrent and FT‐IR etc. have been well researched and the results of which are in good agreement with each other.

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Section: Introductionmentioning

confidence: 99%

Distinctive Improved Synthesis and Application Extensions Graphdiyne for Efficient Photocatalytic Hydrogen Evolution

Yang

Wang

et al. 2020

ChemCatChem

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“…These full carbon nanomembranes have been theoretically predicted to yield highly promising properties for diverse applications, such as; anode material for metal-ion batteries 23,24 , hydrogen storage [25][26][27][28] , catalysts 29 , thermoelectricity 30,31 and nanotransistors [32][33][34][35] .…”

Section: Introductionmentioning

confidence: 99%

Boron–graphdiyne: a superstretchable semiconductor with low thermal conductivity and ultrahigh capacity for Li, Na and Ca ion storage

et al. 2018

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Most recently, boron-graphdiyne, a π-conjugated two-dimensional (2D) structure made from merely sp carbon skeleton connected with boron atoms was successfully experimentally realized through a bottom-to-up synthetic strategy. Motivated by this exciting experimental advance, we conducted density functional theory (DFT) and classical molecular dynamics simulations to study the mechanical, thermal conductivity and stability, electronic and optical properties of single-layer Bgraphdiyne. We particularly analyzed the application of this novel 2D material as an anode for Li, Na, Mg and Ca ions storage. Uniaxial tensile simulation results reveal that B-graphdiyne owing to its porous structure and flexibility can yield superstretchability. The single-layer B-graphdiyne was found to exhibit semiconducting electronic character, with a narrow band-gap of 1.15 eV based on the HSE06 prediction. It was confirmed that the mechanical straining can be employed to further tune the optical absorbance and electronic band-gap of B-graphdiyne. Ab initio molecular dynamics results reveal that B-graphdiyne can withstand at high temperatures, like 2500 K. The thermal conductivity of suspended single-layer Bgraphdiyne was predicted to be very low, ~2.5 W/mK at the room temperature. Our first-principles results reveal the outstanding prospect of B-graphdiyne as an anode material with ultrahigh charge capacities of 808 mAh/g, 5174 mAh/g and 3557 mAh/g for Na, Ca and Li ions storage, respectively. The comprehensive insight provided by this investigation highlights the outstanding physics of B-graphdiyne

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“…Graphyne structures have been widely theoretically explored and they are predicted to yield highly attractive properties, suitable for diverse applications, such as; anode material for metal-ion batteries 33,34 , hydrogen storage [35][36][37][38] , catalysts 39 , thermoelectricity 40,41 and nanotransistors [42][43][44][45] .…”

Section: Introductionmentioning

confidence: 99%

N-graphdiyne two-dimensional nanomaterials: Semiconductors with low thermal conductivity and high stretchability

Mortazavi

Makaremi

Shahrokhi

et al. 2018

Carbon

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Most recently, N-graphdiyne two-dimensional (2D) nanomaterials were successfully experimentally realized at the gas/liquid and liquid/liquid interfaces. We accordingly conducted density functional theory (DFT) and molecular dynamics simulations to explore the mechanical/failure, thermal conductivity and stability, electronic and optical properties of three N-graphdiyne nanomembranes. Our DFT results of uniaxial tensile simulations reveal that these monolayers can yield remarkably high stretchability or tensile strength depending on the atomic structure and loading direction. Studied N-graphdiyne nanomembranes were found to exhibit semiconducting electronic character, with band-gap values ranging from 0.98 eV to 3.33 eV, based on the HSE06 estimations. The first absorption peak suggests that these 2D structures can absorb visible, IR and NIR light. Ab initio molecular dynamics results reveal that N-graphdiyne 2D structures can withstand at high temperatures, like 2000 K. Thermal conductivities of suspended single-layer Ngraphdiyne sheets were predicted to be almost temperature independent and about three orders of magnitude smaller than that of the graphene. The comprehensive insight provided by this work highlights the outstanding physics of N-graphdiyne 2D nanomaterials, and suggest them as highly promising candidates for the design of novel stretchable nanodevices.

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How functional groups change the electronic structure of graphdiyne: Theory and experiment

Cited by 47 publications

References 30 publications

Distinctive Improved Synthesis and Application Extensions Graphdiyne for Efficient Photocatalytic Hydrogen Evolution

Distinctive Improved Synthesis and Application Extensions Graphdiyne for Efficient Photocatalytic Hydrogen Evolution

Boron–graphdiyne: a superstretchable semiconductor with low thermal conductivity and ultrahigh capacity for Li, Na and Ca ion storage

N-graphdiyne two-dimensional nanomaterials: Semiconductors with low thermal conductivity and high stretchability

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