Related papers: Electronic Structure and Band Gap Engineering of T…
Bilayer graphene nanoribbon with zigzag edge is investigated with the tight binding model. Two stacking structures, alpha and beta, are considered. The band splitting is seen in the alpha structure, while the splitting in the wave number…
We performed an extensive first-principles study of nanowires in various pentagonal structures by using pseudopotential plane wave method within the density functional theory. Our results show that nanowires of different types of elements,…
We study the effects of a vertical electric field on the electronic band structure and transport in multilayer phosphorene and its nanoribbons. In phosphorene, at a critical value of the vertical electric field ($E_c$), the band gap closes…
The band structure and size-scaling of electronic properties in self-assembled cyclic oligothiophene nanotubes are investigated using density functional theory (DFT) for the first time. In these unique tubular aggregates, the {\pi}-{\pi}…
We simulate the electronic and transport properties of metal/two-dimensional material/metal vertical heterostructures, with a focus on graphene, hexagonal boron nitride and two phases of molybdenum diselenide. Using density functional…
We fabricated NiFe$_\textrm{2}$O$_\textrm{x}$ thin films on MgAl$_2$O$_4$(001) substrates by reactive dc magnetron co-sputtering varying the oxygen partial pressure during deposition. The fabrication of a variable material with oxygen…
Local curvature, or bending, of a graphene sheet is known to increase the chemical reactivity presenting an opportunity for templated chemical functionalization. Using first principles calculations based on density functional theory (DFT)…
Two-dimensional (2D) allotrope of tin with low buckled honeycomb structure, named as stanene, is proposed to be an ideal 2D topological insulator with a nontrivial gap larger than 0.1 eV. Theoretical works also pointed out the topological…
The emerging interest in van der Waals heterostructures as new materials for opto-electronics and photonics poses questions about their stability and structure-property relations. In the framework of density-functional and many-body…
We report that the $\pi$ band of graphene sensitively changes as a function of an external potential induced by Na especially when the potential becomes periodic at low temperature. We have measured the band structures from the graphene…
Two-dimensional (2D) carbon-based materials have attracted considerable interest due to their diverse structural and electronic properties, making them ideal for next-generation flat electronics. Among these materials, metallic-like porous…
A theory is presented for the strong enhancement of graphene-on-substrate bandgaps by attractive interactions mediated through phonons in a polarizable superstrate. It is demonstrated that gaps of up to 1eV can be formed for experimentally…
Group V element analogues of graphene have attracted a lot attention recently due to their semiconducting band structures, which make them promising for next generation electronic and optoelectronic devices based on two-dimensional…
We investigate electronic transport in lithographically patterned graphene ribbon structures where the lateral confinement of charge carriers creates an energy gap near the charge neutrality point. Individual graphene layers are contacted…
Motivated by the recent synthesis of single layer TiSe2 , we used state-of-the-art density functional theory calculations, to investigate the structural and electronic properties of zigzag and armchair- edged nanoribbons of this material.…
We perform the first-principles many-body GW and Bethe-Salpeter equation (BSE) calculations on the two-dimensional hexagonal boron nitride (2D-hBN) to explore the effects of opposite atoms on the electronic structure and linear one-photon…
We perform both lattice dynamics analysis and molecular dynamics simulations to demonstrate the existence of topologically protected phonon modes in a two-dimensional, monolayer hexagonal boron nitride sheet. The topological phonon modes…
Stability and electronic properties of atomic layers of GaN are investigated in the framework of the van der Waals-density functional theory. We find that the ground state of the layered GaN is a planar graphene-like configuration rather…
Following recently published study of Prezhdo and coworkers (JPC Letters, 2014, 5, 4129-4133), we report a systematic investigation of how monovalent and divalent ions influence valence electronic structure of graphene. Pure density…
Using the GW approximation, we study the electronic structure of the recently synthesized hydrogenated graphene, named graphane. For both conformations, the minimum band gap is found to be direct at the $\Gamma$ point, and it has a value of…