Stability of carbon nitride solids

Liu, Amy; Wentzcovitch, Renata M.

doi:10.1103/physrevb.50.10362

Cited by 399 publications

(224 citation statements)

References 24 publications

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“…Synthesis of macroscopic flakes of triazine-based graphitic carbon nitride (TGCN) composed of nitrogen-linked triazine (C 3 N 3 ) units was reported recently 14 . This structure was first proposed in the mid-1990's as "graphitic carbon nitride" ("g-C 3 N 4 ") by analogy with the structurally related graphite 15,16 . A nanocrystalline material with C 3 N 4 stoichiometry had been reported from chemical vapor deposition 17,18 and related models were studied theoretically 16,19,20 .…”

Section: Introductionmentioning

confidence: 99%

Carbon nitride frameworks and dense crystalline polymorphs

et al. 2016

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We used ab initio random structure searching (AIRSS) to investigate polymorphism in C3N4 carbon nitride as a function of pressure. Our calculations reveal new framework structures, including a particularly stable chiral polymorph of space group P 43212 containing mixed sp 2 and sp 3 -bonding, that we have produced experimentally and recovered to ambient conditions. As pressure is increased a sequence of structures with fully sp 3 -bonded C atoms and three-fold coordinated N atoms is predicted, culminating in a dense P nma phase above 250 GPa. Beyond 650 GPa we find that C3N4 becomes unstable to decomposition into diamond and pyrite-structured CN2.

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Section: Introductionmentioning

confidence: 99%

Carbon nitride frameworks and dense crystalline polymorphs

et al. 2016

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“…Theoretical calculations have pointed out that CN crystals should present extremely high bulk modulus, of the order of 427 GPa. [1][2][3] For instance, cubic − C 3 N 4 is predicted to exhibit higher bulk modulus than that of diamond, 4 while β −C 3 N 4 can exhibit a tunable electronic character, going from metallic to insulating depending on the morphology. 5 These promising results motivated many different experimental investigations on distinct CN forms.…”

Section: Introductionmentioning

confidence: 99%

Mechanical and structural properties of graphene-like carbon nitride sheets

et al. 2016

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Carbon nitride-based nanostructures have attracted special attention (from theory and experiments) due to their remarkable electromechanical properties. In this work we have investigated the mechanical properties of some graphene-like carbon nitride membranes through fully atomistic reactive molecular dynamics simulations. We have analyzed three different structures of these CN families, the so-called graphene-based g-CN, triazine-based g-C 3 N 4 and * To whom correspondence should be addressed †1 1 heptazine-based g-C 3 N 4 . The stretching dynamics of these membranes was studied for deformations along their two main axes and at three different temperatures: 10K, 300K and 600K.We show that g − CN membranes have the lowest ultimate fracture strain value, followed by heptazine-based and triazine-based ones, respectively. This behavior can be explained in terms of their differences in terms of density values, topologies and types of chemical bonds. The dependency of the fracture patterns on the stretching directions is also discussed.

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“…In this way, dense (3D) polymorphs with C 3 N 4 composition were predicted to present very low compressibility and superharness [2][3][4][5][6][7]. More generally, it was claimed that C 3 N 4 stoichiometry was not necessary to observe exceptional mechanical properties in carbon nitrides, the inescapable condition being the three-dimensionality of the atomic framework [8][9].…”

Section: Introductionmentioning

confidence: 99%

“…In this way, graphitic (2D) carbon nitrides can be considered as adequate candidates. Various 2D forms were theoretically suggested with either hexagonal or orthorhombic cells and different stackings of the graphene planes [4,7,[12][13]. In these materials carbon is fully involved in C 3 N 3 heterocycles, these triazine rings being bridged one to another by N-C bonds.…”

Section: Introductionmentioning

confidence: 99%

Modulation of the crystallinity of hydrogenated nitrogen-rich graphitic carbon nitrides

Foy

Demazeau

Florian

et al. 2009

Journal of Solid State Chemistry

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An hydrogenated nitrogen-rich graphitic carbon nitride, structurally related to the theoretical graphitic phase of C 3 N 4 , has been synthesized in a bulk wellcrystallized form. This new material was prepared by thermal decomposition of thiosemicarbazide up to 600°C at ambient pressure under nitrogen flow. Its composition was determined by elemental combustion analysis. Powder X-ray diffraction, infrared spectroscopy, thermogravimetric analysis, X-ray photoelectron spectroscopy and C 13MAS NMR characterizations were performed. This material can be schematically described with a two-dimensional framework and a composition close to C 3 N 4.17 H 1.12 . In this nitrogen-rich material, C 3 N 3 voids are fully occupied by water molecules which are strongly trapped into the material. A loss of crystallinity associated with a modification of the thermal behaviour is observed when the amount of trapped molecules decreases in the graphitic material, order being damaged both between and in the graphitic planes.

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Stability of carbon nitride solids

Cited by 399 publications

References 24 publications

Carbon nitride frameworks and dense crystalline polymorphs

Carbon nitride frameworks and dense crystalline polymorphs

Mechanical and structural properties of graphene-like carbon nitride sheets

Modulation of the crystallinity of hydrogenated nitrogen-rich graphitic carbon nitrides

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