相关论文: Stacking of oligo and polythiophenes cations in so…

The pi-stacking of oxidized thiophene oligomers is investigated using ab-initio quantum chemistry methods. Dimers of singly-charged oligothiophenes are found to be unstable in the gas phase, but can be stabilized as bound dications in the…

The pi-stacking between aromatic oligomers has been extensively studied for many years, although the notion of exploiting this phenomenon as the driving force for molecular actuation has only recently emerged. In this work we examine with…

The functionality of conjugated polymer systems often relies on oxidations or reductions, in most cases mediated by the presence of counterions. The effect that the common counterion hexafluorophosphate (PF6-) has on the intermolecular…

Triboelectric charging strongly affects the operation cycle and handling of materials and can be used to harvest mechanical energy through triboelectric nanogenerator set-up. Despite ubiquity of triboelectric effects, a lot of mechanisms…

Based on density functional theory calculations, the structural and electronic properties of polythiophene in periodic and oligomer forms have been investigated. In particular, the effects of Li or Cl adsorption onto a monolayer and Li or…

The first-principles simulation of the electronic structure of organic semiconductors in solution poses a number of challenges that are not trivial to address simultaneously. In this work, we investigate the effects and the mutual interplay…

The thermoelectric properties of polythiophene (PT) coupled to the Au (111) electrodes are studied based on density functional theory combined with nonequilibrium Green function formalism. Specially, the effect of Li and Cl adsorbents on…

Charge carriers in organic semiconductors form polarons, which are self-localized states stabilized by interactions with their environment. Using a dielectric-stabilized tight-binding model parameterized from first-principles calculations,…

Research on conjugated polymers for thermoelectric applications has made tremendous progress in recent years, which is accompanied by surging interest in molecular doping as a means to achieve the high electrical conductivities that are…

We perform full-potential screened-hybrid density-functional theory (DFT) calculations to compare the thermodynamic stability of neutral and charged states of the surface oxygen vacancy at the rutile TiO$_2$(110) surface. Solid-state…

Thiophene oligomers are an important class of organic materials for photovoltaic applications, owing to their unique optoelectronic properties. Recently it was suggested that incorporation of furan units to the thiophene chains, maintaining…

We investigate the charge conductivity and current-induced spin polarization on the surface state of a three-dimensional topological insulator by including the hexagonal warping effect of Fermi surface both in classical and quantum…

As the energy storage ecosystem evolves beyond lithium, MXenes, a versatile family of 2D materials derived from MAX phases, have emerged as promising candidates for next-generation energy storage electrodes due to their tunable surface…

The energetics of mixing and defect ordering in solid solutions of fluorite-structured ThO$_{2}$ with oxides of trivalent cations (Sc, In, Y, Nd, La) are investigated by electronic density-functional-theory (DFT). Through DFT calculations…

Flexoelectricity, a coupling between strain gradients and electric polarization, has attracted significant interest due to its critical role in enhanced effects at small scales and its applicability across a diverse range of materials.…

Highly oriented solid-supported lipid membranes in stacks of controlled number $N \simeq 16$ (oligo-membranes) have been prepared by spin-coating using the uncharged lipid model system 1,2-dimyristoyl-sn-glycero-3-phosphocholine (DMPC). The…

Exchanging hydrophobic alkyl-based side chains to hydrophilic glycol-based side chains is a widely adopted method for improving mixed-transport device performance, despite the impact on solid state packing and polymer-electrolyte…

We study accommodation of an excess charge carrier on long even-N polyynic oligomers C_{N}H_{2} due to displacements of the underlying carbon lattice and polarization of the surrounding solvent in the context of carrier self-localization…

Using density-functional calculations we study the structure and polarization response of tetragonal PbTiO3, BaTiO3 and SrTiO3 in a strain regime that is previously overlooked. Different from common expectations, we find that the…

A pi-conjugated {C}3h-oligomer involving three dithienylethylene branches bridged at the meta positions of a central benzenic core has been synthesized and deposited either on the Si(100) surface or on the HOPG surface. On the silicon…