相关论文: Localization-dependent charge separation efficienc…
The high flexibility of organic molecules offers great potential for designing the optical properties of light-active materials for the next generation of optoelectronic and photonic applications. However, despite successful implementations…
A simple effective model of charge ordered and (or) magnetically ordered insulators is studied. The tight binding Hamiltonian analyzed consists of (i) the effective on-site interaction U, (ii) the intersite density-density interaction W and…
BiFeO$_3$ is a technologically relevant multiferroic perovskite featuring ferroelectricity and antiferromagnetism. Its lattice, magnetic, and ferroelectric degrees of freedoms are coupled to its optically active excitations and thus hold…
To describe excited states, the electron density alone being insufficient, we use the noninteracting reference density matrix $\gamma_{s}({\bf x},{\bf x}')$ based on the recently established foundation for the $\Delta SCF$ theory, in which…
We demonstrate the onset of strong on-site localization in a one-dimensional many-particle system. The localization is obtained by constructing, in an explicit form, a bounded sequence of on-site energies that eliminates resonant hopping…
In photovoltaic diodes recombination of photogenerated electrons and holes is a major loss process. Biological light harvesting complexes (LHCs) prevent recombination via the use of cascade structures, which lead to spatial separation of…
First principles density functional calculations of the electronic and magnetic properties of spinel-structure LiV$_{2}$O$_{4}$ have been performed using the full potential linearized augmented planewave method. The calculations show that…
We study two effective models developed for description of superconductors with short-coherence length: (i) the extended Hubbard model with on-site attraction and intersite repulsion, (ii) the model of hard-core charged bosons on a lattice.…
We present a spin-dependent localized Hartree-Fock (SLHF) density-functional approach for the treatment of the inner-shell excited-state calculation of atomic systems. In this approach, the electron spin-orbitals in an electronic…
We report direct evidence of charge/orbital ordering of low energy electronic states of $Cu$ in YBa$_2$Cu$_3$O$_{6+x}$ ortho-II phase in both the $CuO_3$ chain and the CuO$_2$ plane. Huge enhancement of the $({1/2},0,0)$ superstructure…
We developed a generalized model that considers light as energy contributed through the thermalization of excited carriers to generate excitation-intensity- and temperature-dependent phase diagrams. We find that the model replicates the…
Discotic liquid crystalline (DLC) charge transfer (CT) complexes combine visible light absorption and rapid charge transfer characteristics within the CT complex, being favorable properties for photovoltaic (PV) applications. We present a…
Organic-inorganic perovskite as a promising candidate for solar energy harvesting has attracted immense interest for its low-cost preparation and extremely high quantum efficiency. However, the fundamental understanding of the photophysics…
Apparent recombination orders exceeding the value of two expected for bimolecular recombination have been reported for organic solar cells in various publications. Two prominent explanations are bimolecular losses with a carrier…
Electron-electron interactions in general lead to both ground state and excited state confinement. We show, however, that in phenyl-substituted polyacetylenes electron-electron interactions cause enhanced delocalization of quasiparticles in…
The solution to the long standing problem of the cohesion of organic chain compounds is proposed. We consider the tight-binding dielectric matrix with two electronic bands per chain, determine the corresponding hybridized collective modes,…
We investigate ultrafast dynamics of the lowest singlet excited electronic state in liquid nitrobenzene using Ultrafast Transient Polarization Spectroscopy (UTPS), extending the well-known technique of Optical-Kerr Effect (OKE) spectroscopy…
ZnO-based photocatalysts are widely investigated photocatalytic materials for pollutant degradation due to their low cost, abundance, and eco-friendly characteristics. However, the effectiveness of its photocatalytic properties is limited…
The excited electronic states involved in the optical cycle preparation of a pure spin state of the negatively charged NV-defect in diamond are calculated using the HSE06 hybrid density functional and variational optimization of the…
Electronic stopping of slow protons in ZnO, VO2 (metal and semiconductor phases), HfO2, and Ta2O5 was investigated experimentally. As a comparison of the resulting stopping cross sections (SCS) to data for Al2O3 and SiO2 reveals, electronic…