Related papers: Controlling HER activity and stability of $\gamma$…
Graphene has been widely studied for various applications due to its outstanding electrical and mechanical properties. However, its potential in thermoelectric applications has been limited by a low Seebeck coefficient and high thermal…
Since advanced Silicon-based device components are moderately chemically tunable, doped graphene has emerged as a promising candidate to replace this semiconducting material in flexible miniaturized electronic devices. Indeed, heteroatom…
Ab-initio calculations have been performed to study the geometry and electronic structure of boron (B) and nitrogen (N) doped graphene sheet. The effect of doping has been investigated by varying the concentrations of dopants from 2 % (one…
Ab-initio calculations based on density functional theory (DFT) have been performed to study the optical properties of pure graphene and have been compared to that of individual boron (B), nitrogen (N) and BN co-doped graphene sheet. The…
Holey graphyne (HGY) is a recently synthesized two-dimensional semiconducting allotrope of carbon composed of a regular pattern of six and eight-vertex carbon rings. In this study, based on first-principles density functional theory and…
The hybrid nanostructures of nitrogen doped carbon materials and nonprecious transition metals are among the most promising electrocatalysts to replace noble metal catalysts for renewable energy applications. However, the fundamental…
Two-dimensional graphene exhibits many fascinating properties such as ballistic electronic conduction and quantum Hall effect at room temperature.1-4 Graphene doped electrochemically or through charge-transfer with electron-donor and…
Ab-initio density functional perturbation theory (DFPT) has been employed to study thermodynamical properties of pure and doped graphene sheet and the results have been compared with available theoretical and experimental data. The…
The interaction between substitutional nitrogen atoms in graphene is studied by performing first principles calculations. The nearest neighbor interaction between nitrogen dopants is highly repulsive because of the strong electrostatic…
We investigated a suspended bilayer graphene where the bottom (top) layer is doped by boron (nitrogen) substitutional atoms by using Density Functional Theory (DFT) calculations. We found that at high dopant concentration (one B-N pair…
Effect of doping of graphene either by Boron (B), Nitrogen (N) or co-doped by B and N is studied using density functional theory. Our extensive band structure and density of states calculations indicate that upon doping by N (electron…
Metal heteroatoms dispersed in nitrogen-doped graphene display promising catalytic activity for fuel cell reactions such as the hydrogen evolution reaction (HER). Here we explore the effects of dopant concentration on the synergistic…
Since lattice strain and charge density affect various material properties of graphene, a reliable and efficient method is required for quantification of the two variables. While Raman spectroscopy is sensitive and non-destructive, its…
Molybdenum disulfide (MoS$_2$) attracts attention as a high efficient and low cost photocatalyst for hydrogen production, but suffers from low conductance and high recombination rate of photo-generated charge carriers. In this work, we…
We model boron and nitrogen doped/codoped monolayer graphene to study its stability, interaction energy, electronic and thermal properties using density functional theory. It is found that a doped graphene sheet with non-bonded B or N atoms…
The properties of graphene-like BC$_6$N semiconductor are studied using density functional theory taking into account the attractive interaction between B and N atoms. In the presence of a strong attractive interaction between B and N…
Graphyne is a generic name for a carbon allotrope family of 2D structures, where acetylenic groups connect benzenoid rings, with the coexistence of sp and sp2 hybridized carbon atoms. In this work we have investigated, through fully…
By combining classical molecular dynamics simulations and density functional theory total energy calculations, we study the possibility of doping graphene with B/N atoms using low-energy ion irradiation. Our simulations show that the…
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…
The enhanced photocatalytic performance of doped graphene(GR)/semiconductor nanocomposites have recently been widely observed, but an understanding of the underlying mechanisms behind it is still out of reach. As a model system to study the…