Related papers: Electronic Properties of Topological Materials: Op…
Electronic structures and optical excitations in Moebius conjugated polymers are studied theoretically. Periodic and Moebius boundary conditions are applied to the tight binding model of poly(para-phenylene), taking into account of the…
The electronic structure of the conjugated polymer, polyaniline, has been studied by resonant and nonresonant X-ray emission spectroscopy using synchrotron radiation for the excitation. The measurements were made on polyaniline and a few…
Component of photoexcited states with large spatial extent is investigated for optical absorption spectra of the electroluminescent conjugated polymers by using the intermediate exciton theory. We calculate the ratio of oscillator strengths…
Optical excitations of monolayer bismuthene present the rich and unique absorption spectra. The threshold frequency is not equal to an indirect energy gap, and it becomes zero under the critical electric field. The frequency, number,…
The effects of random distribution of magnetic impurities with concentration $x$ in a semiconductor alloy multilayer at a paramagnetic temperature are investigated by means of coherent potential approximation and tight-binding model. The…
Attachment of chemical substituents (such as polar moieties) constitutes an efficient and convenient way to modify physical and chemical properties of conjugated polymers and oligomers. Associated modifications in the molecular electronic…
Based on density functional theory calculations, the structural and electronic properties of polythiophene in periodic and oligomer forms have been investigated. In particular, the effects of Li or Cl adsorption onto a monolayer and Li or…
The layered graphene systems exhibit the rich and unique excitation spectra arising from the electron-electron Coulomb interactions. The generalized tight-binding model is developed to cover the planar/buckled/cylindrical structures,…
The electronic properties and optical excitations are investigated in the geometry- and field-modulated bilayer graphene systems, respectively, by using the tight-binding model and Kubo formula. The stacking symmetry of bilayer graphene can…
Optical properties of graphene are explored by using the generalized tight-binding model. The main features of spectral structures, the form, frequency, number and intensity, are greatly enriched by the complex relationship among the…
The density-matrix renormalization group (DMRG) is employed to calculate optical properties of the half-filled Hubbard model with nearest-neighbor interactions. In order to model the optical excitations of oligoenes, a Peierls dimerization…
Electronic excitations in dilute solutions of poly para phenylene ethynylene (poly-PPE) are studied using a QM/MM approach combining many-body Green's functions theory within the $GW$ approximation and the Bethe-Salpeter equation with…
We present a theory of the electronic structure and photophysics of 1:1 blends of derivatives of polyparaphenylenevinylene and fullerenes. Within the same Coulomb-correlated Hamiltonian applied previously to interacting chains of…
An excitonic method proper to study conjugated oligomers and polymers is described and its applicability tested on the ground state and first excited states of trans-polyacetylene, taken as a model. From the Pariser-Parr-Pople Hamiltonian,…
Exciton effects on conjugated polymers are investigated in the soliton lattice system. We use the Su-Schrieffer-Heeger model with long-range Coulomb interactions treated by the single-excitation configuration-interaction method. The soliton…
We develop the tight-binding model to study electronic and optical properties of graphane. The strong sp3 chemical bondings among the carbon and hydrogen atoms induce a special band structure and thus lead to the rich optical excitations.…
We perform ab initio calculations of optical properties for a typical semiconductor conjugated polymer, poly-para-phenylenevinylene, in both isolated chain and crystalline packing. In order to obtain results for excitonic energies and…
The optical excitations in $\rug$ and higher fullerenes, including isomers of C$_{76}$, C$_{78}$, and C$_{84}$, are theoretically investigated. We use a tight binding model with long-range Coulomb interactions, treated by the Hartree-Fock…
We theoretically investigate the electronic and magneto-optical properties of rectangular, hexangular, and triangular monolayer phosphorene quantum dots (MPQDs) utilizing the tight-binding method. The electronic states, density of states,…
The optical excitations in C$_{60}$ and higher fullerenes, including isomers of C$_{76}$, C$_{78}$, and C$_{84}$, are theoretically investigated. We use a tight binding model with long-range Coulomb interactions, treated by the Hartree-Fock…