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Recent progress in porous carbon materials has highlighted the importance of structural design in controlling emergent physicochemical properties. In this context, hydrogen-substituted graphdiyne (HsGDY), a three-dimensional framework…
Hydrogen (H2) is a promising carbon-neutral energy carrier. However, its deployment is limited by the lack of lightweight, reversible storage media that operate under practical conditions. Here, we establish nitrogen-doped graphdiyne…
Graphdiyne is prepared on metal surface, and making devices out of it also inevitably involves contact with metals. Using density functional theory with dispersion correction, we systematically studied for the first time the interfacial…
As a new carbon allotrope, the recently fabricated graphdiyne has attracted much attention due to its interesting two-dimensional character. Here we demonstrate by multiscale computations that, unlike graphene, graphdiyne has a natural band…
Graphdiynes (GDYs) represent a class of 2D carbon materials based on sp-sp$^2$ hybridization with appealing properties and potential applications. Recent advances have demonstrated the experimental self-assembly of GDYs on metal substrates.…
Graphene grown via chemical vapour deposition (CVD) on copper foil has emerged as a high-quality, scalable material, that can be easily integrated on technologically relevant platforms to develop promising applications in the fields of…
Most recently, boron-graphdiyne, a {\pi}-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…
We 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…
Previous research based on electronic structure calculations and molecular dynamics (MD) simulations have demonstrated that graphdiyne (GDY) is a very suitable two-dimensional membrane for the separation of small molecules in a gas mixture…
Graphdiyne nanomaterials are low density and highly porous carbon-based two-dimensional (2D) materials, with outstanding application prospects for electronic and energy storage/conversion systems. In two latest scientific advances,…
The recent experimental synthesis of the two-dimensional (2D)boron-graphdiyne (BGDY) nanosheet has motivated us to investigate its structural, electronic,and energy storage properties. BGDY is a particularly attractive candidate for this…
Graphdiyne is a novel two-dimensional material deriving from graphene that has been recently synthesized and featuring uniformly distributed sub-nanometer pores. We report accurate calculations showing that graphdiyne pores permit an almost…
Graphyne (GY) and graphdiyne (GDY) are two-dimensional one-atom-thick carbon allotropes highly considered to substitute graphene in electronic applications because of the prediction of non null band-gap. There are seven types of GY…
In order to separate a mixture of hydrogen ($H_2$) and carbon dioxide ($CO_2$) gases, we have proposed a new approach employing the graphdiyne-like membrane (GDY-H) using density functional theory (DFT) calculations and molecular dynamics…
We fabricate and characterize dual-gated graphene field-effect transistors (FETs) using Al2O3 as top-gate dielectric. We use a thin Al film as a nucleation layer to enable the atomic layer deposition of Al2O3. Our devices show mobility…
Graphynes, a class of two-dimensional carbon allotropes, exhibit exceptional electronic properties, similar to graphene, but with intrinsic band gaps, making them promising for semiconducting applications. The incorporation of acetylene…
The electronic and magnetic properties of single 3d transition-metal(TM) atom (V, Cr, Mn, Fe, Co, and Ni) adsorbed graphdiyne (GDY) and graphyne (GY) are systematically studied using first-principles calculations within the density…
Graphene is considered to be a promising candidate for future nano-electronics due to its exceptional electronic properties. Unfortunately, the graphene field-effect-transistors (FETs) cannot be turned off effectively due to the absence of…
Here we report two-dimensional (2D) single-crystalline holey-graphyne (HGY) created an interfacial two-solvent system through a Castro-Stephens coupling reaction from 1,3,5-tribromo-2,4,6-triethynylbenzene. HGY is a new type of 2D carbon…
We invented a novel method to fabricate graphene transistors on oxidized silicon wafers without the need to transfer graphene layers. By means of catalytic chemical vapor deposition (CCVD) the in-situ grown bilayer graphene transistors…