Multiscale Modeling and Simulation of Organic Solar Cells

In this article, we continue our mathematical study of organic solar cells (OSCs) and propose a two-scale (micro- and macro-scale) model of heterojunction OSCs with interface geometries characterized by an arbitrarily complex morphology. The microscale model consists of a system of partial and ordinary differential equations in an heterogeneous domain, that provides a full description of excitation/transport phenomena occurring in the bulk regions and dissociation/recombination processes occurring in a thin material slab across the interface. The macroscale model is obtained by a micro-to-macro scale transition that consists of averaging the mass balance equations in the normal direction across the interface thickness, giving rise to nonlinear transmission conditions that are parametrized by the interfacial width. These conditions account in a lumped manner for the volumetric dissociation/recombination phenomena occurring in the thin slab and depend locally on the electric field magnitude and orientation. Using the macroscale model in two spatial dimensions, device structures with complex interface morphologies, for which existing data are available, are numerically investigated showing that, if the electric field orientation relative to the interface is taken into due account, the device performance is determined not only by the total interface length but also by its shape

An interface element based on the partition of unity

An alternative interface finite element is developed. By using the partition of unity property of finite element shape functions, discontinuous shape functions are added to the standard finite element basis. The interface behaviour is described by extra degrees of freedom at existing nodes, avoiding the need for ‘doubled nodes’. The element is kinematically equivalent to a conventional interface element but is more flexible because it allows the inclusion of interface surfaces within solid elements. In describing interface phenomena, the methodology proposed here makes possible the use of coarser meshes and it is completely insensitive to mesh topology. The new formulation is analysed throughly and comparisons are drawn with the conventional formulation

Magnetoelectronic Phenomena at a Ferromagnet-Semiconductor Interface

A Comment on the Letter by P. R. Hammar et al., Phys. Rev. Lett. 83, 203 (1999)

Study of interface phenomena in a topological-insulator/Mott-insulator heterostructure

We theoretically investigate a two-dimensional heterostructure composed of a topological insulator (TI) and a Mott insulator (MI), and clarify what kind of electronic states can be realized at the interface. By using inhomogeneous dynamical mean-field theory, we confirm that the topological edge state penetrating into the MI region induces a heavy-fermion like mid-gap state. We further elucidate the nature of the spatially-modulated quasi-particle weight of the mid-gap state, and discuss the effects of local correlation in the TI region. The optical conductivity and the Drude weight are also computed with changing the electron tunneling near the interface.Comment: 6 pages, 4 figures, proceedings for SCES 201

Confinement Effects on Phase Behavior of Soft Matter Systems

When systems that can undergo phase separation between two coexisting phases in the bulk are confined in thin film geometry between parallel walls, the phase behavior can be profoundly modified. These phenomena shall be described and exemplified by computer simulations of the Asakura-Oosawa model for colloid-polymer mixtures, but applications to other soft matter systems (e.g. confined polymer blends) will also be mentioned. Typically a wall will prefer one of the phases, and hence the composition of the system in the direction perpendicular to the walls will not be homogeneous. If both walls are of the same kind, this effect leads to a distortion of the phase diagram of the system in thin film geometry, in comparison with the bulk, analogous to the phenomenon of "capillary condensation" of simple fluids in thin capillaries. In the case of "competing walls", where both walls prefer different phases of the two phases coexisting in the bulk, a state with an interface parallel to the walls gets stabilized. The transition from the disordered phase to this "soft mode phase" is rounded by the finite thickness of the film and not a sharp phase transition. However, a sharp transition can occur where this interface gets localized at (one of) the walls. The relation of this interface localization transition to wetting phenomena is discussed. Finally, an outlook to related phenomena is given, such as the effects of confinement in cylindrical pores on the phase behavior, and more complicated ordering phenomena (lamellar mesophases of block copolymers or nematic phases of liquid crystals under confinement).Comment: 25 pages, 17 figures, to be published in Soft Matte

Singularities and Avalanches in Interface Growth with Quenched Disorder

A simple model for an interface moving in a disordered medium is presented. The model exhibits a transition between the two universality classes of interface growth phenomena. Using this model, it is shown that the application of constraints to the local slopes of the interface produces avalanches of growth, that become relevant in the vicinity of the depinning transition. The study of these avalanches reveals a singular behavior that explains a recently observed singularity in the equation of motion of the interface.Comment: 4 pages. REVTEX. 4 figs available on request from [email protected]

Lateral transport of thermal capillary waves

We demonstrate that collective motion of interfacial fluctuations can occur at the interface between two coexisting thermodynamic phases. Based on computer simulation results for driven diffusive Ising and Blume-Capel models, we conjecture that the thermal capillary waves at a planar interface travel along the interface if the lateral order parameter current j_op(y) is an odd function of the distance y from the interface and hence possesses opposite directions in the two phases. Such motion does not occur if j_op(y) is an even function of y. A discrete Gaussian interface model with effective dynamics exhibits similiar transport phenomena but with a simpler dispersion relation. These findings open up avenues for controlled interfacial transport on the nanoscale.Comment: 4 pages, 6 figure