相关论文: Tuneable molecular doping of corrugated graphene

Ever since the discovery of graphene and subsequent explosion of interest in single atom thick materials, studying their mechanical properties has been an active area of research. New length scales often necessitate a rethinking of physical…

We report fully quantum simulations of realistic models of boron-doped graphene-based field effect transistors, including atomistic details based on DFT calculations. We show that the self-consistent solution of the three-dimensional (3D)…

In the realm of quantum chemistry, the accurate prediction of electronic structure and properties of nanostructures remains a formidable challenge. Density Functional Theory (DFT) and Density Matrix Renormalization Group (DMRG) have emerged…

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…

The simplest tight-binding model is used to study lattice effects on two properties of doped graphene: i) magnetic orbital susceptibility and ii) regular Friedel oscillations, both suppressed in the usual Dirac cone approximation. i) An…

High quality epitaxial graphene films can be applied as templates for tailoring graphene-substrate interfaces that allow for precise control of the charge carrier behavior in graphene through doping and many-body effects. By combining…

In monolayer graphene, substitutional doping during growth can be used to alter its electronic properties. We used scanning tunneling microscopy (STM), Raman spectroscopy, x-ray spectroscopy, and first principles calculations to…

Using the density-functional-based tight-binding method we performed a systematic comparative study of stability, structural and electronic properties for 12 various types of graphene allotropes, which are likely candidates for engineering…

Adsorbed atoms and molecules play an important role in controlling and tuning the functional properties of two-dimensional (2D) materials. Understanding and predicting this process from theory is challenging because of the need to capture…

Graphene and carbon nanotubes have extraordinary mechanical and electronic properties. Intrinsic line defects such as local non-hexagonal reconstructions or grain boundaries, however, significantly reduce the tensile strength, but feature…

In recent years there has been significant debate on whether the edge type of graphene nanoflakes (GNF) or graphene quantum dots (GQD) are relevant for their electronic structure, thermal stability and optical properties. Using computer…

Graphene, being one-atom thick, is extremely sensitive to the presence of adsorbed atoms and molecules and, more generally, to defects such as vacancies, holes and/or substitutional dopants. This property, apart from being directly usable…

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…

DFT calculations performed on Si_2H_6, Si_2F_6, Si_2Cl_6, and Si_2Br_6 are reported. The evolution of the energy, the chemical potential and the molecular hardness, as a function of torsion angle, is studied. Results at the…

Graphene has vast promising applications on the nanoelectronics and spintronics because of its unique magnetic and electronic properties. Making use of an ab initio spin-polarized density functional theory, implemented by the method of…

Understanding the magnetic properties of graphenic nanostructures is instrumental in future spintronics applications. These magnetic properties are known to depend crucially on the presence of defects. Here we review our recent theoretical…

Employing density-functional theory (DFT) calculations, the generalized-stacking-fault energy (GSFE) curves along two crystallographic slips, glide and shuffle, for both pristine graphene and impurity of boron (B) or nitrogen (N) doped…

Novel uses for 2-dimensional materials like graphene and hexagonal boron nitride (h-BN) are being frequently discovered especially for membrane and catalysis applications. Still however, a great deal remains to be understood about the…

Time- and angle-resolved photoemission measurements on two doped graphene samples displaying different doping levels reveal remarkable differences in the ultrafast dynamics of the hot carriers in the Dirac cone. In the more strongly…

Hydrogen adatoms on graphene are investigated using DFT and analytical approaches. We demonstrate that the level of lattice deformation due to the hydrogen adsorption does not substantially change the coupling between the graphene $p_{z}$…