相关论文: Formation of dispersive hybrid bands at an organic…
In this work, we report our results on the geometric and electronic properties of hybrid graphite-like structure made up of silicene and boron nitride (BN) layers. We predict from our calculations that this hybrid bulk system, with…
Magnetization curves of two rectangular metal-organic coordination networks formed by the organic ligand TCNQ (7,7,8,8-tetracyanoquinodimethane) and two different (Mn and Ni) 3d transition metal atoms [M(3d)] show marked differences that…
The exchange effect and the magneto-plasmon mode dispersion are studied theoretically for an anisotropic two-dimensional electronic system in the presence of an uniform perpendicular magnetic field. Employing an effective low-energy model…
The electronic structure of materials is fundamentally governed by their crystal symmetry. While most research on two-dimensional materials has focused on hexagonal lattices, such as graphene, hexagonal boron nitride, and transition metal…
We consider a smooth interface between a topological nodal-line semimetal and a topologically trivial insulator (e.g., the vacuum) or another semimetal with a nodal ring of different radius. Using a low-energy effective Hamiltonian…
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}…
The band inversions that generate the topologically non-trivial band gaps of topological insulators and the isolated Dirac touching points of three-dimensional Dirac semimetals generally arise from the crossings of electronic states derived…
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…
Designing molecular organic semiconductors with distinct frontier orbitals is key for the development of devices with desirable properties. Generating defined organic nanostructures with atomic precision can be accomplished by on-surface…
Quasiparticle states near the surface of a quasi-one-dimensional organic superconductor $({TMTSF})_{2}{PF}_6$ are studied based on an extended Hubbard model on a quasi-one dimensional lattice at quarter-filling. Three types of pairing…
In this work we show, by means of a density functional theory formalism, that the simple physical contact between hydrogen terminated boron nitride surfaces gives rise to a metallic interface with free carries of opposite sign at each…
A multifield asymptotic homogenization technique for periodic thermo-diffusive elastic materials is provided in the present study. Field equations for the first-order equivalent medium are derived and overall constitutive tensors are…
Motivated by recent theoretical and experimental studies on the role of flatbands in the thermoelectric properties of Ni$_3$In$_{1-x}$Sn$_x$ compounds, we investigate electron transport in two minimal one-dimensional flatband models, the…
The electronic properties of interfaces between two different solids can differ strikingly from those of the constituent materials. For instance, metallic conductivity, and even superconductivity, have been recently discovered at interfaces…
A transmission phenomenon for a quantal particle scattered through a multi-well potential in one dimension is observed by means of an amplitude-phase method. The potential model consists of $N$ identical potential cells, each containing a…
The barrier formation for metal/organic semiconductor interfaces is analyzed within the Induced Density of Interface States (IDIS) model. Using weak chemisorption theory, we calculate the induced density of states in the organic energy gap…
Three driving forces control the energy level alignment between transition-metal oxides and organic materials: the chemical interaction between the two materials, the organic electronegativity and the possible space charge layer formed in…
Van der Waals materials enable the construction of atomically sharp interfaces between compounds with distinct crystal and electronic properties. This is dramatically exploited in moir\'e systems, where a lattice mismatch or twist between…
Adsorption of organic molecules on well-oriented single crystal coinage metal surfaces fundamentally affects the energy distribution curve of ultra-violet photoelectron spectroscopy spectra. New features not present in the spectrum of the…
N-Heteropolycyclic aromatic compounds are promising organic electron-transporting semiconductors for applications in field effect transistors. Here, we investigated the electronic properties of 1,3,8,10-tetraazaperopyrene derivatives…