相关论文: Nonlinear Optical Response Properties of Aryl - Su…
Electron transfer (ET) in molecular donor-acceptor dye systems is crucial for charge transport in organic semiconductors. Classically, ET rates should decrease with increasing donor-acceptor distance while the microscopic mechanism is more…
In this work, the electronic and optical properties of a Nitrogen (N) or a Boron (B) doped BeO monolayer are investigated in the framework of density functional theory. It is known that the band gap of a BeO monolayer is large leading to…
The nonlinear optical (NLO) properties of the Indole-7-carboxyldehyde (I7C) have been investigated by computational and experimental (UV-VIS, Raman) data analysis. Mulliken charge analysis, molecular electrostatic potential, and UV-VIS…
Recently, some new series of heteroleptic ruthenium-based dyes, the so-called RD dyes, were designed and synthesized showing better performances compared to the well-known homoleptic N719. In this work, using the density-functional theory…
This study aims to evaluate the optoelectronic properties of metal free porphyrin-based D-$\pi$-A dyes via in-silico performance investigation notifying energy informatics and decision support. To develop novel organic dyes, three…
A series of bowl-shaped dicyclopenta perylene (DCPP) derivatives have been theoretically constructed by indeno-substitution at the peri-positions of DCPP, and suitably functionalizing with aza-, fluoride and imide-groups to enhance the…
This work presents an innovative computational study of domain-based charge transfer that leverages the localized orbitals of pair coupled cluster doubles (pCCD). This method enables both directional monitoring and quantitative assessment…
Tunability of the photoabsorption and directional charge injection characteristics of Bodipy-based dye molecules with different carbonyl groups make them promising candidates for photovoltaic applications. In order to study the effect of…
Photo-physical and nonlinear-optical properties of a new amphiphilic conjugated polymer: hydroxylated pyridyl para-phenylene (Py-PhPPP) both in CH2Cl2 solution and in thin films have been investigated. By using Z-scan technique with…
Various methods going beyond density-functional theory (DFT), such as DFT+U, hybrid functionals, meta-GGAs, GW, and DFT-embedded dynamical mean field theory (eDMFT), have been developed to describe the electronic structure of correlated…
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…
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…
The alignment of molecular levels with the Fermi energy in single molecule junctions is a crucial factor in determining their conductance or the observability of quantum interference effects. In the present study which is based on density…
Delivering the full benefits of first principles calculations to battery materials demands the development of accurate and computationally-efficient electronic structure methods that incorporate the effects of the electrolyte environment…
Functionalized TiO2 nanoparticles with intense fluorescent dyes is a promising tool for several technological applications ranging from photochemistry, photocatalysis, photovoltaics, photodynamic therapy or bioimaging. Here, we present the…
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…
Through the development of new non-fullerene electron acceptor (NFA) materials, such as Y6 and its molecular derivatives, the power conversion efficiencies of organic photovoltaics (OPVs) have now exceeded 19%. However, despite this rapid…
We provide the first demonstration of nonlinear self-trapping of light in solutions of food coloring dyes, leading to dirt cheap soliton waveguides. The optical self-focusing nonlinearity observed in such solutions is attributed to the…
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…
In this paper, we present a theoretical study of the nonlinear optical response of the newly discovered conjugated polymer poly(diphenyl)polyacetylene (PDPA). In particular, we compute the third-order nonlinear susceptibility corresponding…