Related papers: Model potential for the description of metal/organ…
Topological band theory provides a conceptual framework to predict or even engineer robust metallic states at the boundaries of topologically distinct phases. The bulk-boundary correspondence requires that a topological electronic phase…
Electrical double layers play a key role in a variety of electrochemical systems. The mean free path of secondary electrons in aqueous solutions is on the order of a nanometer, making them suitable for probing of ultrathin electrical double…
Electronic transport properties of monolayer graphene with extreme physical bending up to 90o angle are studied using ab Initio first-principle calculations. The importance of key structural parameters including step height, curvature…
First principles molecular dynamics simulations have been performed for the liquid-vapor interfaces of liquid Li, Mg, Al and Si. We analize the oscillatory ionic and valence electronic density profiles obtained, their wavelengths and the…
We present a first-principles investigation of the electronic and optical properties of hybrid organic-inorganic interfaces consisting of MoS$_2$ monolayer and the $\pi$-conjugate molecules pyrene and pyridine. For both hybrid systems, the…
Properties of inorganic-organic interfaces, such as their interface dipole, strongly depend on the structural arrangements of the organic molecules. A prime example is tetracyanoethylene (TCNE) on Cu(111), which shows two different phases…
We present a theoretical analysis of interface states emerging at junctions between armchair graphene nanoribbons of varying widths. By exploring diverse width combinations and junction geometries, we demonstrate that predicting the precise…
We construct an analytic continuum model to describe the electronic structure and the electron-phonon interaction in twisted bilayer graphenes with arbitrary lattice deformation. Starting from the tight-binding model, we derive the…
An analytical framework is proposed to describe the elasticity, viscosity and fragility of metallic glasses in relation to their atomic-level structure and the effective interatomic interaction. The bottom-up approach starts with forming an…
Vertical integration of two-dimensional materials has recently emerged as an exciting method for the design of novel electronic and optoelectronic devices. Using density functional theory, we investigatethe structural and electronic…
Bonding between polymeric interfaces is encountered widely in several industrial applications. Many of these bonding processes rely on time-consuming and temperature-dependent classical mechanism of polymer interdiffusion via reptation in a…
We review the electronic properties of bilayer graphene, beginning with a description of the tight-binding model of bilayer graphene and the derivation of the effective Hamiltonian describing massive chiral quasiparticles in two parabolic…
We investigate electronic transport in gapped bilayer graphene (gBLG) devices. For certain edge terminations -typically a combination of zigzag, armchair, and bearded types - we observe edge state conduction within the band gap, which is…
In addition to electronic polarization or charge redistribution, the shape of neutral conjugated molecules yields position-dependent ionization potentials and electron affinities in organic thin films. Self-consistent I(n) and A(n) are…
Experiments [1] have shown that auto-kirigami structures can grow on the surface of graphene because the graphene-graphene adhesion energy is greater than the graphene-substrate interaction. In this work molecular dynamics (MD) simulations…
The electronic and transport properties of aluminum-graphene composite materials were investigated using ab initio plane wave density functional theory. The interfacial structure is reported for several configurations. In some cases, the…
We theoretically investigate the binding energy and electron-hole (e-h) overlap of excitonic states confined at the interface between two-dimensional materials with type-II band alignment, i.e., with lowest conduction and highest valence…
Motivated by the recent experimental evidence of commensurate surface CDW in Pb/Ge(111) and Sn/Ge(111) $\sqrt{3}$-adlayer structures, as well as by the insulating states found on K/Si(111):B and SiC(0001), we have investigated the role of…
Motivated from the experimental observation of metal induced gap states (MIGS) at insulator/metal interfaces by Kiguchi {\it et al.} [Phys. Rev. Lett. {\bf 90}, 196803 (2003)], we have theoretically investigated the electronic properties of…
A self-consistent scheme for the calculations of the interacting groundstate and the near bandgap optical spectra of mono- and multilayer transition-metal-dichalcogenide systems is presented. The approach combines a dielectric model for the…