Related papers: Stability and electronic structure of covalently f…
This work presents a systematic review of the feature-rich essential properties in graphene-related systems using the first-principles method. The geometric and electronic properties are greatly diversified by the number of layers, the…
We investigate the many-body instabilities of electrons interacting near Van Hove singularities arising in monolayer and twisted bilayer graphene. We show that a pairing instability must be dominant over the tendency to magnetic order as…
Density functional theory (DFT) and many body perturbation theory at the G$_0$W$_0$ level are employed to study the electronic properties of polythiophene (PT) adsorbed on graphene surface. Analysis of charge density difference shows the…
Graphene has exceptional optical, mechanical and electrical properties, making it an emerging material for novel optoelectronics, photonics and for flexible transparent electrode applications. However, the relatively high sheet resistance…
Ab initio density functional theory has been used to analyze flexural modes, elastic constants, and atomic corrugations on single and bi-layer graphene. Frequencies of flexural modes are sensitive to compressive stress; its variation under…
Our First-principles Full-Potential Density Functional Theory (DFT) calculations show that a monolayer of ZnS (ML-ZnS), which is predicted to adopt a graphene-like planar honeycomb structure with a direct band gap, undergoes strain-induced…
The interaction of highly-charged ions with monolayers of graphene and MoS2 is theoretically investigated based on nonequilibrium Green Functions (NEGF). In a recent paper [Niggas et al., Phys. Rev. Lett. 129, 086802 (2022)] dramatic…
Recently hybridized monolayers consisting of hexagonal boron nitride (h-BN) phases inside graphene layer have been synthesized and shown to be an effective way of opening band gap in graphene monolayers [1]. In this letter, we report an ab…
We have studied theoretically, using density functional theory, several materials properties when going from one C layer in graphene to two and three g raphene layers and on to graphite. The properties we have focused on are the elastic…
While graphene is a semi-metal, a recently synthesized hydrogenated graphene called graphane, is an insulator. We have probed the transformation of graphene upon hydrogenation to graphane within the framework of density functional theory.…
Novel systems of layered graphene are attracting interest for theories and applications. The stability, band structures of few-layer graphite films, and their dependence on electric field applied along the c-axis are examined within the…
Molecular-crystalline duality of graphene ensures a tight alliance of its physical and chemical natures, each of which is unique in its own way. The paper examines the physical-chemical harmony and/or confrontation in terms of the molecular…
Motivated by recent experimental observations of correlated metallic phases and superconductivity in rhombohedral trilayer graphene (RTG), we perform an unbiased study of electronic ordering instabilities in hole-doped RTG. Specifically, we…
Using density-functional calculations, we study the effect of sp$^3$-type defects created by different covalent functionalizations on the electronic and magnetic properties of graphene. We find that the induced magnetic properties are {\it…
The electronic and optical properties of graphene monoxide, a new type of semiconductor materials, are first theoretically studied based on density functional theory. Electronic calculations show that the band gap is 0.952 eV which indicate…
Atomistic simulation was performed to study the mechanical properties of few layer graphene (FLG) in conjunction with monlayer graphene (MLG) under uniaxial elongation by systematically increasing the layer number from one to six. We found…
Graphene and its heterostructures exhibit interesting electronic properties and are explored for quantum spin Hall effect(QSHE) and magnetism based device applications. In present work, we propose a heterostructure of graphene encapsulated…
The electronic structure and structural evolution of hydrogenated graphene are investigated by Raman spectroscopy with multiple excitations. The excitation energy dependent saturation effect on the ratio of integrated intensities of D and G…
We have used scanning tunneling microscopy and spectroscopy to resolve the spatial variation of the density of states of twisted graphene layers on top of a highly oriented pyrolytic graphite substrate. Owing to the twist a moire pattern…
We report the interesting possibilities related to the plasmonics and the key parameters of optoelectronics, such as the absorbance and the transmittance, in Van der Waals heterostructures of graphene monolayer on 2D transition metal…