Influence of the electron-vibration coupling on the interfacial charge transfer in organic solar cells: a simple quantum model.

In this paper, we analyze the influence of the electron-vibration interaction on the charge transfer process at the donor-acceptor interface in an organic solar cell. We present an essentially exact numerical analysis for a minimal model with only one vibration mode which is coupled to the charge transfer state. We show that the charge transfer state can be hot or cold depending on the parameters and in particular on the value of the energy of the lowest unoccupied molecular orbital on the donor side.

Non-Hermitian quantum mechanics and exceptional points in molecular electronics.

In non-Hermitian (NH) quantum mechanics, Hamiltonians are studied whose eigenvalues are not necessarily real since the condition of hermiticity is not imposed. Certain symmetries of NH operators can ensure that some or all of the eigenvalues are real and thus suitable for the description of physical systems whose energies are always real. While the mathematics of NH quantum mechanics is well developed, applications of the theory to real quantum systems are scarce, and no closed system is known whose Hamiltonian is NH.

Modeling of Electronic Mobilities in Halide Perovskites: Adiabatic Quantum Localization Scenario.

The transport properties of MAPbI3 are analyzed within a tight-binding model. We find a strong Fröhlich interaction of electron and holes with the electrostatic potential induced by the longitudinal optical phonon modes. This potential induces a strong scattering and limits the electronic mobilities at room temperature to about 200  cm^{2}/V s.

Impact of electron-phonon coupling on the quantum yield of photovoltaic devices.

In describing the charge carriers' separation mechanism in the organic solar cell, providing a method, which considers the impact of all parameters of interest on the same footing within an inexpensive numerical effort, could play an essential role. We use here a simple tight-binding model to describe the dissociation of the charge carriers and investigate their dependence on the physical parameters of the system. We demonstrate that the quantum yield of the cell is subtly controlled by the collective action of the Coulomb interaction of the electron-hole pair, electron-phonon coupling, and the geminate recombination of the charge carriers.

Quantum localization and electronic transport in covalently functionalized carbon nanotubes.

Carbon nanotubes are of central importance for applications in nano-electronics thanks to their exceptional transport properties. They can be used as sensors, for example in biological applications, provided that they are functionalized to detect specific molecules. Due to their one-dimensional geometry the carbon nanotubes are very sensitive to the phenomenon of Anderson localization and it is therefore essential to know how the functionalization modifies their conduction properties and if they remain good conductors.

Two-Dimensional Electronic Transport in Rubrene: The Impact of Inter-Chain Coupling.

Organic semi-conductors have unique electronic properties and are important systems both at the fundamental level and also for their applications in electronic devices. In this article we focus on the particular case of rubrene which has one of the best electronic transport properties for application purposes. We show that this system can be well simulated by simple tight-binding systems representing one-dimensional (1D) chains that are weakly coupled to their neighboring chains in the same plane.

Inhomogeneous dynamical mean-field theory of the small polaron problem.

We present an inhomogeneous dynamical mean field theory (I-DMFT) that is suitable to investigate electron-lattice interactions in non-translationally invariant and/or inhomogeneous systems. The presented approach, whose only assumption is that of a local, site-dependent self-energy, recovers both the exact solution of an electron for a generic random tight-binding Hamiltonian in the non-interacting limit and the DMFT solution for the small polaron problem in translationally invariant systems. To illustrate its full capabilities, we use I-DMFT to study the effects of defects embedded on a two-dimensional surface.

Impact of offset energies on the yield of interfacial charge separation in molecular photocells.

We display that the process of charge carriers' separation at molecular photocells is a complex phenomenon that is controlled by the cumulative action of Coulomb interaction for electron-hole pairs and LUMO-LUMO offset energies. By applying quantum scattering theory and the Lippmann-Schwinger equation, we provide a comprehensive framework of the device operation in which the operating molecular photocell is described by a wave function. We find that depending on the magnitude of offset energies, the electron-hole interaction can normally decrease or abnormally increase the charge separation yield.

Mobility gap and quantum transport in a functionalized graphene bilayer.

In a Bernal graphene bilayer, carbon atoms belong to two inequivalent sublattices A and B, with atoms that are coupled to the other layer by [Formula: see text] bonds belonging to sublattice A and the other atoms belonging to sublattice B. We analyze the density of states and the conductivity of Bernal graphene bilayers when atoms of sublattice A or B only are randomly functionalized. We find that for a selective functionalization on sublattice B only, a mobility gap of the order of 0.

The impact of long-range electron-hole interaction on the charge separation yield of molecular photocells.

We discuss the effects of charge carrier interaction and recombination on the operation of molecular photocells. Molecular photocells are devices where the energy conversion process takes place in a single molecular donor-acceptor complex attached to electrodes. Our investigation is based on the quantum scattering theory, in particular on the Lippmann-Schwinger equation; this minimizes the complexity of the problem while providing useful and non-trivial insight into the mechanism governing photocell operation.

Modeling of molecular photocells: Application to two-level photovoltaic system with electron-hole interaction.

We present a novel simple model to describe molecular photocells where the energy conversion process takes place by a single molecular donor-acceptor complex attached to electrodes. By applying quantum scattering theory, an open quantum system method, the coherent molecular photocell is described by a wave function. We analyze photon absorption, energy conversion, and quantum yield of a molecular photocell by considering the effects of electron-hole interaction and non-radiative recombination.

Simple model of a coherent molecular photocell.

Electron transport in molecular electronic devices is often dominated by a coherent mechanism in which the wave function extends from the left contact over the molecule to the right contact. If the device is exposed to light, photon absorption in the molecule might occur, turning the device into a molecular photocell. The photon absorption promotes an electron to higher energy levels and thus modifies the electron transmission probability through the device.

Theory for STM images of resonances in the near-field regime: application to adsorbates and local defects on graphene.

We analyze the STM current through electronic resonances on a substrate as a function of tip-surface distance. We show that when the tip approaches the surface a maximum of the density of states of the electronic resonance at some energy can lead to a dip of the STM signal dI/dV. This phenomenon is a Fano effect resulting from the coupling of the electronic states of the STM tip with the resonance.

Conductivity of graphene with resonant and nonresonant adsorbates.

We propose a unified description of transport in graphene with adsorbates that fully takes into account localization effects and loss of electronic coherence due to inelastic processes. We focus in particular on the role of the scattering properties of the adsorbates and analyze in detail cases with resonant or nonresonant scattering. For both models, we identify several regimes of conduction, depending on the value of the Fermi energy.

Coherent electronic transport through graphene constrictions: subwavelength regime and optical analogy.

Nanoelectronic devices smaller than the electron wavelength can be achieved in graphene with current lithography techniques. Here we show that the electronic quantum transport of graphene subwavelength nanodevices presents deep analogies with subwavelength optics. We introduce the concept of electronic diffraction barrier to represent the effect of constrictions and the rich transport phenomena of a variety of nanodevices.

Quenching of the quantum Hall effect in multilayered epitaxial graphene: the role of undoped planes.

We propose a mechanism for the quenching of the Shubnikov-de Haas oscillations and the quantum Hall effect observed in epitaxial graphene. Experimental data show that the scattering time of the conduction electron is magnetic field dependent and of the order of the cyclotron orbit period, i.e.

Quantum transport of slow charge carriers in quasicrystals and correlated systems.

We show that the semiclassical model of conduction breaks down if the mean free path of charge carriers is smaller than a typical extension of their wave function. This situation is realized for sufficiently slow charge carriers and leads to a transition from a metalliclike to an insulatinglike regime when scattering by defects increases. This explains the unconventional conduction properties of quasicrystals and related alloys.

Electronic confinement and coherence in patterned epitaxial graphene.

Ultrathin epitaxial graphite was grown on single-crystal silicon carbide by vacuum graphitization. The material can be patterned using standard nanolithography methods. The transport properties, which are closely related to those of carbon nanotubes, are dominated by the single epitaxial graphene layer at the silicon carbide interface and reveal the Dirac nature of the charge carriers.

Mesoscopic transport in chemically doped carbon nanotubes.

Electronic quantum transport is investigated in boron- and nitrogen-doped carbon nanotubes using tight-binding methods correlated to ab initio calculations. The present technique accurately accounts for both effects of dopants, namely, charge transfer and elastic scattering. Generic transport properties such as conduction mechanisms, mean-free paths, and conductance scalings are derived for various concentration of randomly distributed boron and nitrogen dopants.