Related papers: Tuneable molecular doping of corrugated graphene
The density functional theory (DFT) is used to investigate the mechanical properties of pure, fully hydrogenated, semi-hydrogenated, fully fluorinated, and semi-fluorinated germanene sheets, including Young's and bulk moduli, and plastic…
We distinguish three mechanisms of doping graphene. Density functional theory is used to show that electronegative molecule like F4-TCNQ and electropositive metals like K dope graphene p- and n-type respectively. These dopants are expected…
The electrical, magnetic, thermal and optical characteristics of Gallium (Ga) doped silicene are investigated using density functional theory (DFT). The effect of doping is studied by tuning dopant concentrations as well as examining varied…
In this work, we present a systematic DFT investigation of the interaction between B-doped graphene and four selected metals: Mg and Zn, relevant for next-generation metal-ion batteries, and Cu and Pt, important for single-atom catalysis.…
Graphene, a one-atom thick zero gap semiconductor [1, 2], has been attracting an increasing interest due to its remarkable physical properties ranging from an electron spectrum resembling relativistic dynamics [3-12] to ballistic transport…
Intrinsic ripples with various configurations and sizes were reported to affect the physical and chemical properties of 2D materials. By performing molecular dynamics simulations and theoretical analysis, we use two geometric models of the…
We have performed a thorough computational study to assess the accuracy of density functional theory (DFT) methods in describing the interactions of CO2 with model alkali-earth-metal (AEM, Ca and Li) decorated carbon structures, namely…
We investigate the atomic and electronic structures of cyclooctatetraene (COT) molecules on graphene and analyze their dependence on external gate voltage using first-principles calculations. The external gate voltage is simulated by adding…
Interaction between adsorbed atoms in graphene is studied using a combination of DFT and the path integral formalism. Our results reveal a complex non-monotonic interaction profile. We show that the strength and sign of the interaction are…
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 electronic structure of pentacene decorated with dipole groups (d-pentacene) and adsorbed onto a graphene substrate has been studied within the density functional theory. Three reference configurations have been considered, namely the…
The simultaneous combination of scanning probe methods (tunnelling and force microscopies, STM and AFM) is a unique way to get an information about crystallographic and electronic structure of the studied surface. Here we apply these…
Using density-functional theory and a tight-binding approach we investigate the physical origin of distinct favourable geometries of adsorbed hydrogen atoms in various graphyne structures, and the relation with electronic properties. In…
Sulfur and nitrogen dual doped graphene have been extensively investigated in the field of oxygen reduction reaction, supercapacitors and batteries, but their magnetic and absorption performance have not been explored. Besides, the effects…
Graphene monolayer is a material with zero band gap, because of which its applications in optoelectronics are limited. The question arises, can we modify the optoelectronic properties of graphene by doping it with other atoms? Synthesis of…
The rapid technological progress in the 21st century demands new multi-functional materials applicable to a wide variety of industries. Two-dimensional (2D) materials are predicted to have a revolutionary impact on the cost, size, weight,…
We outline a Kohn-Sham-Dirac density-functional-theory (DFT) scheme for graphene sheets that treats slowly-varying inhomogeneous external potentials and electron-electron interactions on an equal footing. The theory is able to account for…
Exerting well-defined control over the reflection $(R)$, absorption $(A)$, and transmission $(T)$ of electromagnetic waves is a key objective in quantum optics. To this end, one often utilizes hybrid structures comprised of elements with…
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…
In this work, we investigate dispersion interactions in a selection of atomic, molecular, and molecule-surface systems, comparing high-level correlated methods with empirically-corrected density functional theory (DFT). We assess the…