相关论文: A study of the density functional methods on the p…
The systematic trends in structural and electronic properties of perylene diimide (PDI) derived dye molecules have been investigated by DFT calculations based on projector augmented wave (PAW) method including gradient corrected…
To search for high-efficiency narrow-band donor materials to improve the short-circuit current density ($J_{sc}$) of organic solar cells, a series of small molecules based in Bodipy-Triphenylamine were characterized using density functional…
Novel low-band-gap copolymer oligomers are proposed on the basis of density functional theory (DFT) quantum chemical calculations of photophysical properties. These molecules have an electron donor-accepter (D-A) architecture involving…
We develop a dynamical density functional theory based model for the drying of colloidal films on planar surfaces. We consider mixtures of two different sizes of hard-sphere colloids. Depending on the solvent evaporation rate and the…
Stochastic density functional theory is applied to analyze the conductivity of strong two species electrolytes at arbitrary field strengths. The corresponding stochastic equations for the density of the electrolyte species are solved by…
When designing molecular functional materials, the properties of the active specie, the dye, must be optimized fully accounting for environmental effects. Here we present an effective model to account for the spectroscopic effects of the…
Controlling the nonlinear optical (NLO) response properties at the molecular level is a key to develop strong NLO active materials for technological applications. In this paper, we report quantum chemical investigation of NLO response…
Enhanced optical absorption of molecules in the vicinity of metallic nanostructures is key to a number of surface-enhanced spectroscopies and of great general interest to the fields of plasmonics and nano-optics. Yet, experimental access to…
Molecular systems containing donor-bridge-acceptor sites or molecular antennas constitute promising candidates for organic photovoltaic device implementation. Photo-induced electron transfer in multi-chromophore molecular systems is defined…
Black phosphorus (BP) nanostructures enable a new strategy to tune the electronic and optical properties of this atomically thin material. In this paper we show, via density functional theory calculations, the possibility to modify the…
An asymmetric A-{\pi}-D-{\pi}-D-{\pi}-A' tribranched organic dye (dye1) with a cyanoacrylic acid and an indolinum carboxyl acid as electron acceptors and a triphenylamine as an electron donor was designed and theoretically investigated for…
The adsorption of organic molecules coumarin and the donor-$\pi$-acceptor type tetrahydroquinoline (C2-1) on anatase (101) and (001) nanowires have been investigated using screened Coulomb hybrid density functional theory calculations.…
Silicon carbide with optically and magnetically active point defects offers unique opportunities for quantum technology applications. Since interaction with these defects commonly happens through optical excitation and de-excitation, a…
With recent experiments investigating the optical properties of progressively smaller plasmonic particles, quantum effects become increasingly more relevant, requiring a microscopic description. Using the density matrix formalism we analyze…
Solar cells based on organic compounds are a proven emergent alternative to conventional electrical energy generation. Here, we provide a computational study of power conversion efficiency optimization of BODIPY-derivatives by means of…
The ability to measure characteristics of source shapes using non-identical particle correlations is discussed. Both strong-interaction induced and Coulomb induced correlations are shown to provide sensitivity to source shapes. By…
Coulomb interaction and its screening play an important role in many physical phenomena of materials ranging from optical properties to many-body effects including superconductivity. Here, we report on a systematic study of dielectric…
Coulomb drag experiments in which the inter-layer resistivity is measured are important as they provide information on the Coulomb interactions in bilayer systems. When the layer densities are low correlation effects become significant to…
In this work, using the DFT and TDDFT, we have theoretically studied the electronic and optical properties of the two recently synthesized coadsorbents Y1 and Y2, which were aimed to enhance the efficiency of the black dye-sensitized solar…
Charge separation properties, that is the ability of a chromophore, or a chromophore/semiconductor interface, to separate charges upon light absorption, are crucial characteristics for an efficient photovoltaic device. Starting from this…