Related papers: Charge transfer in molecular conductors -- oxidati…
The mechanisms and efficiency of charge transport in lithium peroxide (Li2O2) are key factors in understanding the performance of non-aqueous Li-air batteries. Towards revealing these mechanisms, here we use first-principles calculations to…
We suggest universal expressions for the rates of charge transition between molecules in organic disordered semiconductors, which differ between electrons and holes. The donor and acceptor molecules (monomers) are represented in terms of…
In this manuscript, recent theoretical investigations by the authors in the area of oxide multilayers are briefly reviewed. The calculations were carried out using model Hamiltonians and a variety of non-perturbative techniques. Moreover,…
We develop a theory of the low-temperature charge transfer between a superconductor and a hopping insulator. We show that the charge transfer is governed by the coherent two-electron -- Cooper pair conversion process, time reversal…
Three driving forces control the energy level alignment between transition-metal oxides and organic materials: the chemical interaction between the two materials, the organic electronegativity and the possible space charge layer formed in…
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…
We explore electron transport properties in molecular wires made of heterocyclic molecules (pyrrole, furan and thiophene) by using the Green's function technique. Parametric calculations are given based on the tight-binding model to…
The quasi-one-dimensional organic conductors (TMTTF)$_2X$ with non-centrosymmetric anions commonly undergo charge- and anion-order transitions upon cooling. While for compounds with tetrahedral anions ($X$ = BF$_4^-$, ReO$_4^-$, and…
The transfer of charge between different regions of a phase-coherent mesoscopic sample is investigated. Charge transfer from a side branch quantum dot into a ring changes the persistent current through a sequence of plateaus of diamagnetic…
Transport in electronic devices based on high-Tc superconductors depends critically on the charge redistribution at interfaces, since the band structure is modified on a local scale. Using the density functional theory approach for relaxed…
Charge transfer between molecules and catalysts plays a critical role in determining the efficiency and yield of photo-chemical catalytic processes. In this paper, we study light-induced electron transfer between transition metal doped…
Spin-transfer torques occur in magnetic heterostructures because the transverse component of a spin current that flows from a non-magnet into a ferromagnet is absorbed at the interface. We demonstrate this fact explicitly using free…
Interfacial charge transfer plays an essential role in establishing the relative alignment of the metal Fermi level and the energy bands of organic semiconductors. While the details remain elusive in many systems, this charge transfer has…
The electron transport properties of ZnO nano-wires coupled by two aluminium electrodes were studied by {\it ab initio} method based on non-equilibrium Green's function approach and density functional theory. A clearly rectifying…
Charge-carrier transport in a paradigmatic semicrystalline polymer semiconductor (P3HT) is important for both fundamental understanding and applications. In samples with enhanced structural disorder due to ad-hoc point defects, the mobility…
We introduce a theoretical approach based on scattering theory and total energy methods that treats transport non-linearities, conformational changes and charging effects in molecular wires in a unified way. We apply this approach to…
We discuss the origin of an additional dip other than the charge neutrality point observed in transfer characteristics of graphene-based field-effect transistors. The double-dip is proved to arise from charge transfer between graphene and…
Whether at phenomenological or microscopic levels, most theoretical approaches to charge transport through molecular junctions postulate or attempt to justify microscopically the existence of a dominant molecular orbital (MO). Within such…
The organic conductor $\alpha$-(BEDT-TTF)$_2$I$_3$ provides the prime example of a charge-order-driven metal-insulator transition. Restricted chemical substitution of S atoms by Se in the constituent molecules allows us to modify the…
The quasi-two-dimensional nature of the charge carriers energy spectrum in layered conductors leads to specific effects in an external magnetic field. The magnetoresistance of layered conductors in a wide range of strong magnetic fields…