Related papers: Single-layer Ga2O3/graphene heterogeneous structur…
Graphene-based materials (GBMs) constitute a large family of materials which has attracted great interest for potential applications. In this work, we apply first-principles calculations based on density functional theory (DFT) and fully…
A central feature of many van der Waals (vdW) materials is the ability to precisely control their charge doping, $n$, and electric displacement field, $D$, using top and bottom gates. For devices composed of only a few layers, it is…
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…
Ga2O3 is a wide-band-gap semiconductor of great interest for applications in electronics and optoelectronics. Two-dimensional (2D) Ga2O3 synthesized from top-down or bottom-up processes can reveal brand new heterogeneous structures and…
Graphene, the one-atom-thick sp2 hybridized carbon crystal, displays unique electronic, structural and mechanical properties, which promise a large number of interesting applications in diverse high tech fields. Many of these applications…
We present a theoretical framework for nonlinear optics of graphene and other 2D materials in layered structures. We derive a key equation to find the effective electric field and the sheet current density in the 2D material for given…
Two-dimensional systems with flat bands support correlated phases such as superconductivity and charge fractionalization. While twisted moire systems like twisted bilayer graphene have revealed such states, they remain complex to control.…
In this paper, we consider the optimum coordinate of the penta-graphene. Penta-graphene is a new stable carbon allotrope which is stronger than graphene. Here, we compare the band gap of penta-graphene with various density functional theory…
Vertical van der Waals (vdW) heterostructures consisting of graphene (Gr) and transition metal dichalcogenides (TMDs) have created a fascinating platform for exploring optical and electronic properties in the two-dimensional limit. Previous…
Graphene exhibits extraordinary electronic and mechanical properties, and extremely high thermal conductivity. Being a very stable atomically thick membrane that can be suspended between two leads, graphene provides a perfect test platform…
Van der Waals heterostructures composed of multiple few layer crystals allow the engineering of novel materials with predefined properties. As an example, coupling graphene weakly to materials with large spin orbit coupling (SOC) allows to…
The significant halogenation effects on the essential properties of graphene are investigated by the first-principles method. The geometric structures, electronic properties, and magnetic configurations are greatly diversified under the…
We have systematically investigated the effect of oxidation on the structural and electronic properties of graphene based on first-principles calculations. Energetically favorable atomic configurations and building blocks are identified,…
We have performed an {\it ab initio} theoretical investigation of graphene sheet adsorbed on amorphous SiO$_2$ surface (G/a-SiO$_2$). We find that graphene adsorbs on the a-SiO$_2$ surface through van der Waals interactions. The…
The structural and electronic properties of bulk, monolayer and ultrathin films of V$_2$O$_5$ and MoO$_3$ layered oxides have been studied with first-principles density functional theory calculations including Van der Waals dispersion…
Strain engineering of graphene through interaction with a patterned substrate offers the possibility of tailoring its electronic properties, but will require detailed understanding of how graphene's morphology is determined by the…
Here we describe a computational study undertaken in an effort to elucidate the reaction mechanisms behind the experimentally observed oxidations and hydrations catalyzed by graphene oxide (GO). Using the oxidation of benzyl alcohol to…
The exceptional mechanical properties of graphene have made it attractive for nano-mechanical devices and functional composite materials. Two key aspects of graphene's mechanical behavior are its elastic and adhesive properties. These are…
Graphite is a well-studied material with known electronic and optical properties. Graphene, on the other hand, which is just one layer of carbon atoms arranged in a hexagonal lattice, has been studied theoretically for quite some time but…
Graphene bilayer systems are known to exhibit a band gap when the layer symmetry is broken, by applying a perpendicular electric field. The resulting band structure resembles that of a conventional semiconductor with a parabolic dispersion.…