相关论文: Charge transfer excitons in C60-dimers and polymer…
We employ dynamical density-matrix renormalization group (DDMRG) and field-theory methods to determine the frequency-dependent optical conductivity in one-dimensional extended, half-filled Hubbard models. The field-theory approach is…
Excited-state charge-transfer complexes (exciplexes) have been actively exploited in organic optoelectronic devices to improve performance; however, diffusion of exciplexes has not been actively studied despite its influence on performance…
Optical emission from carbon nanotube transistors (CNTFETs) has recently attracted significant attention due to its potential applications. In this paper, we use a self-consistent numerical solution of the Boltzmann transport equation in…
Strong Coulomb interaction in atomically-thin transition metal dichalcogenides makes these systems particularly promising for studies of excitonic physics. Of special interest are the manifestations of the charged excitons, also known as…
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…
Electron relaxation is studied in endofullerene Mg@C60, after an initial localized photoexcitation in Mg, by nonadiabtic molecular dynamics simulations. To ensure reliability, two methods are used: i) an independent particle approach with a…
We study the charge profile of a C60-FET (field effect transistor) as used in the experiments of Schoen, Kloc and Batlogg. Using a tight-binding model, we calculate the charge profile treating the Coulomb interaction in a mean-field…
We extend Mulliken's theory of ground state charge transfer in a donor-acceptor complex to excited state charge transfer between pairs of identical $\pi$-conjugated oligomers, one of which is in the optically excited state and the other in…
Excitons dominate the optics of atomically-thin transition metal dichalcogenides and 2D van der Waals heterostructures. Interlayer 2D excitons, with an electron and a hole residing in different layers, form rapidly in heterostructures…
We use the Local Density Approximation in combination with the Dynamical Mean Field Theory to investigate intermediate energy properties of the copper oxides. We identify coherent and incoherent spectral features that results from doping a…
The effects of the nearest neighbour Coulomb repulsion, V, are considered in the one dimensional copper-oxide chain using the modified Lanczos method. Above a critical value of V we find that charge transfer excitons are the lowest lying…
We use excited-state quantum chemistry techniques to investigate the intraband absorption of doped semiconductor nanoparticles as a function of doping density, nanoparticle radius, and material properties. The excess electrons are modeled…
We propose a framework to explore the internal charge distribution of mesoscopic quasiparticles by inelastic x-ray scattering, while also accounting for the conventional scattering from electrons. Specifically, we investigate a new…
The formation of bound electron-hole pairs, also called charge-transfer (CT) states, in organic-based photovoltaic devices is one of the dominant loss mechanisms hindering performance. While CT state dynamics following electron transfer…
We present a fragment-based framework for analyzing exciton couplings within the $GW$-Bethe-Salpeter Equation formalism using localized molecular orbitals, and assess how excitonic states in molecular dimers can be decomposed into local and…
Excitonic effects due to the correlation of electrons and holes in excited states of matter dominate the optical spectra of many interesting materials. They are usually studied in the long-wavelength limit. Here we investigate excitons at…
An exciton theory for quasi-one dimensional organic materials is developed in the framework of the Su-Schrieffer-Heeger Hamiltonian augmented by short range extended Hubbard interactions. Within a strong electron-electron correlation…
Variations in the band structures of C60-polymers are studied, when pi-conjugation conditions are changed. We look at band structures in order to discuss a metal-insulator transition, using a semi-empirical model with the…
We study theoretically the Coulomb interaction between excitons in transition metal dichalcogenide (TMD) monolayers. We calculate direct and exchange interaction for both ground and excited states of excitons. The screening of the Coulomb…
The multiplet structure induced by the Coulomb interactions in C$_{60}^{n-}$ ($n = 1 - 12$) is analyzed. The partially ocuppied LUMO gives rise to a set of levels which fill a relatively wide band ( $\approx 2-3$ eV ). A large ($\sim 1$ eV)…