Related papers: Design principles for the energy level tuning in d…
We present an improved approach for generating a set of optimized frontier orbitals (HOMO and LUMO) that minimizes the energy of one double configuration. We further benchmark the effect of including such a double within a CIS or TD-DFT…
We study the energy structure and the transfer of an extra electron or hole along periodic polymers made of $N$ monomers, with a repetition unit made of $P$ monomers, using a Tight-Binding wire model, where a site is a monomer (e.g., in…
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…
Codeposition of two molecular species [CuPc (donor) and PFP (acceptor)] on noble metal (111) surfaces leads to the self-assembly of an ordered mixed layer with maximized donor-acceptor contact area. The main driving force behind this…
We have calculated several low-lying Charge Transfer (CT) excited-state energies for four non-covalently bound dyads composed of a sulfonated-ZnPc coupled to C60. Our results show that the di- and tri-sulfonated systems yield a CT state as…
We present a simplified density functional theory (DFT) method to com- pute vertical electron and hole attachment energies to frontier orbitals of molecules absorbed on insulating films supported by a metal substrate. The adsorbate and the…
We investigate charge transfer in prototypical molecular donor-acceptor compounds using hybrid density functional theory (DFT) and the GW approximation at the perturbative level (G0W0) and at full self-consistency (sc-GW). For the systems…
Organic semiconductors are a promising class of materials for numerous electronic and optoelectronic applications, including solar cells. However, these materials tend to be extremely sensitive to the local environment and surrounding…
Metal-organic interfaces determine critical processes in organic electronic devices. The frontier molecular orbitals (highest occupied and lowest unoccupied molecular orbital, HOMO and LUMO) are crucial in determining charge-injection and…
Configurational polyhedora (CP) is a hyperpolyhedra on multidimensional configuration space, whose vertex (and edges) corresponds to upper or lower limit value of correlation functions for all possible atomic configuration on given lattice.…
We develop an effective potential approach for assessing the flow of charge within a two-dimensional donor-acceptor/metal network based on core-level shifts. To do so, we perform both density functional theory (DFT) calculations and x-ray…
The interactions between acceptors in semiconductors are often treated in qualitatively the same manner as those between donors. Acceptor wave functions are taken to be approximately hydrogenic and the standard hydrogen molecule…
Quantum mechanical methods based on the density functional theory (DFT) offer a realistic possibility of first-principles design of organic donor-acceptor systems and engineered band-gap materials. This promise is contingent upon the…
The Coulomb gap in a donor-acceptor model with finite charge transfer energy $\Delta$ describing the electronic system on the dielectric side of the metal-insulator transition is investigated by means of computer simulations on two- and…
Accurate and efficient approaches to predict the optical properties of organic semiconducting compounds could accelerate the search for efficient organic photovoltaic materials. Nevertheless, predicting the optical properties of organic…
The energetic landscape at the interface between electron donating and accepting molecular materials favors efficient conversion of intermolecular charge-transfer states (CTS) into free charge carriers in high-performance organic solar…
Efficiencies of organic solar cells have practically doubled since the development of non-fullerene acceptors (NFAs). However, generic chemical design rules for donor-NFA combinations are still needed. Such rules are proposed by analyzing…
The alignment of the frontier orbital energies of an adsorbed molecule with the substrate Fermi level at metal-organic interfaces is a fundamental observable of significant practical importance in nanoscience and beyond. Typical density…
Use of low energy atmospheric neutrinos is considered for precision measurement of neutrino mixing parameters. At around energy $E \simeq$ a few $\times$100 MeV and baseline $L$ of a few $\times$1000 km, CP phase effect is $\sim$10 times…
This study aims to evaluate the optoelectronic properties of metal free porphyrin-based D-$\pi$-A dyes via in-silico performance investigation notifying energy informatics and decision support. To develop novel organic dyes, three…