Computational models of germanium point contact detectors

In the crystal bulk of group IV covalent semiconductors such as germanium (Ge), simple analytic models for the valence band structure can provide fast, accurate computations of hole mobility for moderate energy ranges up to a few eV. On the surfaces of these materials, such as on Ge-vacuum or Ge-GeO₂ interfaces, the transport rates differ significantly from the bulk. This can be problematic for both point contact and segmented Ge gamma ray detectors, that require accurate carrier drift rates for computing signal basis sets, which themselves are necessary for the precise determination of gamma-ray induced compton scattering events. While several techniques exist for computing surface hole mobilities, more often than not, these methods are complex to implement, require significant computational resources, and lack the simplicity of bulk models for interpreting results. This paper presents a new technique for computing Ge surface hole mobility that can give a first estimate for the surface transport rates after tuning a physically based computational parameter. This model is used in conjunction with particle-in-cell (PIC) simulations for modeling hole-dynamics inside a Ge p-type point contact detector. The results of our calculations agree with experimental data gathered from Ge p-type point contact detectors at Oak Ridge National Laboratory.     

Diphenylamino-substituted derivatives of 9-phenylcarbazole as glass-forming hole-transporting materials for solid state dye sensitized solar cells

The synthesis and properties of glass-forming diphenylamino-substituted derivatives of 9-phenylcarbazole with methoxy groups in the different position of diphenylamino moieties are reported. A comparative study on their thermal, optical, photoelectrical and electrochemical properties is presented. The synthesized compounds exhibit high thermal stability with 5% weight loss temperatures ranging from 344 to 475 °C. The derivatives absorb electromagnetic irradiation in the range of 225–425 nm with the band gaps of 2.94–3.08 eV. The ionization energies of the synthesized compounds range from 5.04 to 5.56 eV. The lowest ionization energies and band gaps are observed for compounds containing para methoxy-substituted phenyl rings of diphenylamino moieties and for disubstituted carbazole derivatives. Charge-transporting properties of the selected compounds were tested by time-of-flight technique. Hole drift mobilities in the amorphous layers of the materials reach 10⁻³ cm²/V s at high electric fields. The derivatives were tested as hole transport materials in solid-state dye sensitized solar cells and showed conversion efficiency up to 0.54%.     

Bulky rigid substitutions: A route to high electron mobility and high solid-state luminescence efficiency of perylene diimide

In this paper, we report that a kind of perylene diimide derivative with bulky rigid substituents, 1,7-bis(p-tert-butylphenoxy)-N,N′-dicyclohexyl-perylene-3,4,9,10-tetracarboxylic diimide (TBPCHPDI) possesses both high electron mobility (1.8 cm² V⁻¹s⁻¹) and high fluorescence quantum yield (0.32) in the solid state. Through X-ray diffraction (XRD), UV–Vis absorption and fluorescence spectra, and differential scanning calorimetry (DSC) measurements, it is demonstrated that the above phenomenon can be ascribed to the unique crystal structure of TBPCHPDI: due to steric hindrance of bulky rigid substituents, the intermolecular π–π actions are neglectable, providing high luminescence efficiency; in the mean time, the spacing between perylene chromophores is still very short (3.47 Å), which is favorable for the hopping transportation of charge carrier from one molecule to neighboring molecule. Therefore, our finding would help design and synthesize novel organic semiconductive materials with potential applications in electrically pumped lasers which require high emission efficiency when large current density is applied.     

Preparation and employment of carbon nanodots to improve electron extraction capacity of polyethylenimine interfacial layer for polymer solar cells

The performance of polymer solar cells is substantially enhanced by introducing carbon nanodots as additives in polyethylenimine buffer layer. The most pronounced effect is observed in one type of device with the average power conversion efficiencies increased from 5.78% to 7.56% after the addition of carbon nanodots at an optimal concentration in the interfacial layer, which is mainly attributed to the enhanced light trapping and electron transfer in the devices. Besides the light-harvesting and electron transport capacity improvement, the addition of carbon nanodots can also increase exciton generation and dissociation, leading to a high electron mobility. This study demonstrates a facile approach for enhancing the efficiencies of polymer solar cells.     

The mutual influence of surface energy and substrate temperature on the saturation mobility in organic semiconductors

We report on a mutual correlation between the substrate temperature during semiconductor deposition and the surface energy of the gate dielectric on the charge carrier mobility in bottom gate top contact organic field effect transistors (OFETs) with N,N′-diphenyl-3,4,9,10-perylene tetracarboxylic diimide (DP-PDI) as organic semiconductor.     

Thermodynamic and diffusion kinetic studies of the Fe-Co system

The phase equilibria, thermodynamic properties and diffusion mobilities of the Fe-Co system were carefully assessed through the CALPHAD methods. As an indispensable tool, the first-principles calculations were carried out to study the magnetic moments and the enthalpies of mixing of the bcc_A2, bcc_B2, fcc_A1 and hcp_A3 phases as well as the point defect types of the bcc_B2 phase. In order to verify the heat capacities reported in the literature, new measurements were conducted in a high-temperature calorimetric apparatus using the three-dimensional calorimetric method. Because of the revision of the thermodynamic parameters in the present work, the diffusion mobilities for the fcc_A1 phase were reassessed. The diffusion mobilities for the bcc_A2 phase were established for the first time based on the experimental diffusion coefficients. For the low-temperature bcc_B2 phase, the diffusion couple experiments conducted in the present work show that the diffusion process is sluggish and the interdiffusion coefficients are difficult to determine. Therefore the tracer diffusivities of Co and Fe in the Fe-Co alloys were used to assess the diffusion mobilities for the bcc_B2 phase, while the composition-distance profile of one diffusion couple was served as a validation of its diffusion mobilities.     

Diffuse interface method for fluid flow and heat transfer in cellular solids

This work presents a contribution on the numerical modelling capabilities for the simulation of fluid flow and heat transfer in cellular solids – in particular we focus on open cell aluminium foams. Rather than applying one of the classical academical or commercial numerical finite volume (FV), finite difference (FD) or finite element (FE) interface tracking methods, we base our models on an interface capturing phase field method (Nestler, 2005). A coupled diffuse interface lattice Boltzmann fluid flow solver (Ettrich, 2014) and a diffuse interface heat transfer approach (Ettrich et al., 2014) are combined in view of dealing with even more convoluted geometries, incorporating the dynamics of interfaces and complex multiphysics applications. Numerical results for the combined fluid flow and heat transfer simulations in open cell metal foams are in very good agreement with experimental data (Ettrich and Martens, 2012; Ettrich et al., 2012).     

Theoretical investigation of fluorination effect on the charge carrier transport properties of fused anthra-tetrathiophene and its derivatives

The crystal structures of known anthra-tetrathiophene (ATT) and its three fluorinated derivatives (ATT1, ATT2 and ATT3) were predicted by the Monte Carlo-simulated annealing method with the embedded electrostatic potential (ESP) charges. The most stable crystal structures were further optimized by the density functional theory with the dispersion energy (DFT-D) method. In addition, the effect of the electron-withdrawing fluorine atoms on the molecular geometry, molecular stacking, electronic and transport properties of title compounds were investigated by the density functional theory and the incoherent charge-hopping model. The calculated results show that the introduction of fluorine atoms does not affect the molecular planarity but decreases the HOMO-LUMO gap, which is beneficial to electron injection and provides more charge carrier stabilization. The improved electron mobility from ATT to ATT3 is attributed to the favorable molecular packing with strong π–π interaction and the short stacking distance. ATT2 and ATT3 exhibit remarkable angular dependence of mobilities and anisotropic behaviors. The band structures reveal that all the paths with larger transfer integrals are along the directions of large dispersions in the valence band (VB) and conduction band (CB). ATT3 has the largest electron mobility (0.48 cm² V⁻¹ s⁻¹) among the four compounds, indicating that fluorination is an effective approach to improve electron transport.     

ENVIRONMENTAL CONDITIONS AND DRIVING EFFICIENCY: A REVIEW

The paper is a review of work in the field of environmental effects on human performance with special reference to problems of driving efficiency. It is concerned principally with the effects of low and high environmental temperatures, mid of air pollution by carbon monoxide, on sensori-motor performance at tasks related to driving. There are many papers and reviews dealing with the general problem of environment and occupational efficiency but relatively few concerned directly with motor vehicle driving. This is probably due to 'difficulties and dangers of experiments an the roads which might lead to reduction of driving efficiency and to the intrinsic difficulty of measuring driver performance. This review must be regarded therefore as a guide to the possible effects which environmental conditions may have on motor vehicle driver performance and a pointer to the need for further research more pertinent to the driving problem itself.     

Plasticity and fracture modeling of quench-hardenable boron steel with tailored properties

In this article, a constitutive model for quench-hardenable boron steel is presented. Three sets of boron steel blanks are heat treated such that their as-treated microstructures are close to fully martensitic, bainitic and ferritic/pearlitic, respectively. Hardness measurements show that the resulting blanks cover the full scope of possible hardness values, from 165 HV in the ferritic/pearlitic range to 477 HV in the fully hardened state. These three main grades provide the input data for a constitutive model consisting of an extended Swift hardening law and a stress triaxiality and Lode angle dependent fracture criterion. The hardening behavior of each grade is determined using standard tensile tests at quasi-static strain rates. The strain-based fracture criterion is calibrated using four different flat fracture samples. The behavior of intermediate hardness grades is approximated by piecewise linear combination of the three calibrated constitutive models. A newly developed tapered tensile test specimen featuring a hardness transition zone in the gauge section is used to verify the model at hand. A four point bending test of a top hat section of intermediate hardness is used to verify the model for complex loading conditions.