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An interesting interplay between two different modifiers and the surface of titanium dioxide leads to a significant change in photoelectrochemical properties of the designed hybrid materials. The semiconductor is photosensitized by one of the counterparts and exhibits the photoelectrochemical photocurrent switching effect thanks to interactions with graphene oxide - the second modifier mediates charge transfer processes in the system, allowing us to design the materials response at the molecular level. Based on the selection of molecular counterpart we may affect the behaviour of hybrids upon light irradiation in a different manner, which may be useful for the applications in photovoltaics, optoelectronics and photocatalysis. Here we focus particularly on the nanocomposites made of titanium dioxide with graphene oxide combined with either 2,3,5,6-tetrachlorobenzoquinone or 2,3-dichloro-5,6-dihydroxybenzoquinone - for these two materials we observed a major change in the charge transfer processes occurring in the system.
We present a novel {em ab initio} approach for computing intramolecular charge and energy transfer rates based upon a projection operator scheme that parses out specific internal nuclear motions that accompany the electronic transition. Our approach
Electronic and optical properties of doped organic semiconductors are dominated by local interactions between donor and acceptor molecules. However, when such systems are in crystalline form, long-range order competes against short-range couplings. I
To identify reliable molecular design principles for energy level tuning in donor/acceptor conjugated polymers (CPs), we studied the governing factors by means of ab initio calculations based on density-functional theory (DFT). We investigated a seri
Impurity levels and formation energies of acceptors in wurtzite GaN are predicted ab initio. Be_Ga is found to be the shallow (thermal ionization energy $sim$ 0.06 eV); $Mg_{Ga}$ and $Zn_{Ga}$ are mid-deep acceptors (0.23 eV and 0.33 eV respectively)
We consider the interaction between acceptor pairs in doped semiconductors in the limit of large inter-acceptor separation relevant for low doping densities. Modeling individual acceptors via the spherical model of Baldereschi and Lipari, we calculat