相关论文: Stability and electronic structure of covalently f…
In this study, we employ a computational chemistry-based modeling approach to investigate the adsorption mechanisms of CH$_4$ and CO$_2$ on monolayer GPNL, with a specific focus on their effects on optical adsorption and electrical…
The recent discovery of superconductivity and magnetism in trilayer rhombohedral graphene (RG) establishes an ideal, untwisted platform to study strong correlation electronic phenomena. However, the correlated effects in multilayer RG have…
Different stoichiometric configurations of graphane and graphene fluoride are investigated within density functional theory. Their structural and electronic properties are compared, and we indicate the similarities and differences among the…
We theoretically study the transport properties of both monolayer and bilayer graphene in the presence of electron-hole puddles induced by charged impurities which are invariably present in the graphene environment. We calculate the…
Density functional theory has been applied to investigate the electronic structure and lattice stability of molybdenene monolayer in both its hexagonal and triclinic phases, within ultrasoft pseudopotential approach. In agreement with…
Graphene-derived nanomaterials are emerging as ideal candidates for postsilicon electronics. Elucidating the electronic interaction between an insulating substrate and few-layer graphene (FLG) films is crucial for device applications. Here,…
With a view towards optimizing gas storage and separation in crystalline and disordered nanoporous carbon-based materials, we use ab initio density functional theory calculations to explore the effect of chemical functionalization on gas…
The goal of the present study is to explore how the size and functionalization of graphene quantum dots (GQDs) affect their sensing capabilities. Specifically, we investigated the adsorption of SO$_2$, SOF$_2$, SO$_2$F$_2$, and SF$_6$ on…
We give the results of density functional calculations for graphene with a widely varying fluorine adsorptions. We give a systematic analysis of the adsorption energies, lattice constants, bulk modulus, bandgap openings, and magnetic…
In this work, we study the synergistic correlated states in two distinct types of interacting electronic systems coupled by interlayer Coulomb interactions. We propose that this scenario can be realized in a type of Coulomb-coupled…
Using full potential density functional theory calculations we have investigated the structural and electronic properties of graphene and some other graphene-like materials, viz., monolayer of SiC, GeC, BN, AlN, GaN, ZnO, ZnS and ZnSe. We…
Layered electrides, as typified by Ca$_2$N, are a new class of quasi-two-dimensional materials with low work functions. Using first-principles calculations, we have shown that a graphene layer deposited on Ca$_2$N is doped to $n=5\times…
We report on the synthesis and characterization of the epoxy-based composites with the few-layer graphene fillers, which are capable of the duel functional applications. It was found that composites with the certain types of few-layer…
We calculate the properties of a graphene monolayer on the Ir(111) surface, using the model in which the periodicities of the two structures are assumed equal, instead of the observed slight mismatch which leads to a large superperiodic…
We present a novel approach to achieve spatial variations in the degree of non-covalent functionalization of twisted bilayer graphene (tBLG). The tBLG with twist angles varying between ~ 5{\deg} and 7{\deg} was non-covalently functionalized…
We theoretically study the electronic transport in the monolayer of dithiolated phenylene vinylene oligomeres coupled to the (111) surfaces of gold electrodes. We use non-equilibrium Green functions (NEGF) and density functional theory(DFT)…
The electronic energy gap and total dipole moment of chemically functionalized hexagonal and triangular graphene quantum dots are investigated by the density functional theory. It has been found that the energy gap can be efficiently tuned…
The electron-phonon interaction in monolayer graphene is investigated by using density functional perturbation theory. The results indicate that the electron-phonon interaction strength is of comparable magnitude for all four in-plane…
Graphene/MoS2 heterostructures are formed by combining the nanosheets of graphene and monolayer MoS2. The electronic features of both constituent monolayers are rather well-preserved in the resultant heterostructure due to the weak van der…
The structure stability and electronic properties of edge carboxylated hexagonal and triangular graphene quantum dots are investigated by using density functional theory. The calculated binding energies show that the hexagonal clusters with…