Optimizing the energy offset between dye and hole-transporting material in solid-state dye-sensitized solar cells

The power-conversion efficiency of solid-state dye-sensitized solar cells can be optimized by reducing the energy offset between the highest occupied molecular orbital (HOMO) levels of dye and hole-transporting material (HTM) to minimize the loss-in-potential. Here, we report a study of three novel HTMs with HOMO levels slightly above and below the one of the commonly used HTM 2,2′,7,7′- tetrakis(N,N-di-p-methoxyphenylamino)-9,9′- spirobifluorene (spiro-OMeTAD) to systematically explore this possibility. Using transient absorption spectroscopy and employing the ruthenium based dye Z907 as sensitizer, it is shown that, despite one new HTM showing a 100% hole-transfer yield, all devices based on the new HTMs performed worse than those incorporating spiro-OMeTAD. We further demonstrate that the design of the HTM has an additional impact on the electronic density of states present at the TiO2 electrode surface and hence influences not only hole- but also electron-transfer from the sensitizer. These results provide insight into the complex influence of the HTM on charge transfer and provide guidance for the molecular design of new materials. © 2013 American Chemical Society.

An integrated 2-D model of a lithium ion battery: The effect of material parameters and morphology on storage particle stress

An integrated 2-D model of a lithium ion battery is developed to study the mechanical stress in storage particles as a function of material properties. A previously developed coupled stress-diffusion model for storage particles is implemented in 2-D and integrated into a complete battery system. The effect of morphology on the stress and lithium concentration is studied for the case of extraction of lithium in terms of previously developed non-dimensional parameters. These non-dimensional parameters include the material properties of the storage particles in the system, among other variables. We examine particles functioning in isolation as well as in closely-packed systems. Our results show that the particle distance from the separator, in combination with the material properties of the particle, is critical in predicting the stress generated within the particle. © 2012 Springer-Verlag.

Stabilization of a complex perovskite superstructure under ambient conditions: Influence of cation composition and ordering, and evaluation as an SOFC cathode

Ba1.6Ca2.3Y1.1Fe5O13 is an Fe3+ oxide adopting a complex perovskite superstructure, which is an ordered intergrowth between the Ca2Fe2O5 and YBa2Fe3O8 structures featuring octahedral, square pyramidal, and tetrahedral B sites and three distinct A site environments. The distribution of A site cations was evaluated by combined neutron and X-ray powder diffraction. Consistent with the Fe3+ charge state, the material is an antiferromagnetic insulator with a Néel temperature of 480-485 °C and has a relatively low d.c. conductivity of 2.06 S cm-1 at 700 °C. The observed area specific resistance in symmetrical cell cathodes with the samarium-doped ceria electrolyte is 0.87 Ω cm2 at 700 °C, consistent with the square pyramidal Fe3+ layer favoring oxide ion formation and mobility in the oxygen reduction reaction. Density functional theory calculations reveal factors favoring the observed cation ordering and its influence on the electronic structure, in particular the frontier occupied and unoccupied electronic states. © 2010 American Chemical Society.

Material point method for coupled hydromechanical problems

This paper describes a new formulation of the material point method (MPM) for solving coupled hydromechanical problems of fluid-saturated soil subjected to large deformation. A soil-pore fluid coupled MPM algorithm based on Biot's mixture theory is proposed for solving hydromechanical interaction problems that include changes in water table location with time. The accuracy of the proposed method is examined by comparing the results of the simulation of a one-dimensional consolidation test with the corresponding analytical solution. A sensitivity analysis of the MPM parameters used in the proposed method is carried out for examining the effect of the number of particles per mesh and mesh size on solution accuracy. For demonstrating the capability of the proposed method, a physical model experiment of a large-scale levee failure by seepage is simulated. The behavior of the levee model with time-dependent changes in water table matches well to the experimental observations. The mechanisms of seepage-induced failure are discussed by examining the pore-water pressures, as well as the effective stresses computed from the simulations © 2013 American Society of Civil Engineers.

Control of material transport through pulse shape manipulation-a development toward designer pulses

The variety of laser systems available to industrial laser users is growing and the choice of the correct laser for a material target application is often based on an empirical assessment. Industrial master oscillator power amplifier systems with tuneable temporal pulse shapes have now entered the market, providing enormous pulse parameter flexibility in an already crowded parameter space. In this paper, an approach is developed to design interaction parameters based on observations of material responses. Energy and material transport mechanisms are studied using pulsed digital holography, post process analysis techniques and finite-difference modelling to understand the key response mechanisms for a variety of temporal pulse envelopes incident on a silicon (1/1/1) substrate. The temporal envelope is shown to be the primary control parameter of the source term that determines the subsequent material response and the resulting surface morphology. A double peak energy-bridged temporal pulse shape designed through direct application of holographic imaging data is shown to substantially improve surface quality. © 2014 IEEE.