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Vertical hetero-structures made from stacked monolayers of transition metal dichalcogenides (TMDC) are promising candidates for next-generation optoelectronic and thermoelectric devices. Identification of optimal layered materials for these applications requires the calculation of several physical properties, including electronic band structure and thermal transport coefficients. However, exhaustive screening of the material structure space using ab initio calculations is currently outside the bounds of existing computational resources. Furthermore, the functional form of how the physical properties relate to the structure is unknown, making gradient-based optimization unsuitable. Here, we present a model based on the Bayesian optimization technique to optimize layered TMDC hetero-structures, performing a minimal number of structure calculations. We use the electronic band gap and thermoelectric figure of merit as representative physical properties for optimization. The electronic band structure calculations were performed within the Materials Project framework, while thermoelectric properties were computed with BoltzTraP. With high probability, the Bayesian optimization process is able to discover the optimal hetero-structure after evaluation of only ∼20% of all possible 3-layered structures. In addition, we have used a Gaussian regression model to predict not only the band gap but also the valence band maximum and conduction band minimum energies as a function of the momentum.
High-resolution (or “cross-correlation”) electron backscatter diffraction analysis (HR-EBSD) utilizes cross-correlation techniques to determine relative orientation and distortion of an experimental electron backscatter diffraction pattern with respect to a reference pattern. The integrity of absolute strain and tetragonality measurements of a standard Si/SiGe material have previously been analyzed using reference patterns produced by kinematical simulation. Although the results were promising, the noise levels were significantly higher for kinematically produced patterns, compared with real patterns taken from the Si region of the sample. This paper applies HR-EBSD techniques to analyze lattice distortion in an Si/SiGe sample, using recently developed dynamically simulated patterns. The results are compared with those from experimental and kinematically simulated patterns. Dynamical patterns provide significantly more precision than kinematical patterns. Dynamical patterns also provide better estimates of tetragonality at low levels of distortion relative to the reference pattern; kinematical patterns can perform better at large values of relative tetragonality due to the ability to rapidly generate patterns relating to a distorted lattice. A library of dynamically generated patterns with different lattice parameters might be used to achieve a similar advantage. The convergence of the cross-correlation approach is also assessed for the different reference pattern types.
High-quality services for people with psychosis are essential. However, in
this debate David Castle questions whether separate early intervention
services are the best option and argues instead for an integrated approach.
Swaran Singh responds, robustly defending the value of early intervention
Risk for depression is expressed across multiple levels of analysis. For example, parental depression and cognitive vulnerability are known markers of depression risk, but no study has examined their interactive effects on children's cortisol reactivity, a likely mediator of early depression risk. We examined relations across these different levels of vulnerability using cross-sectional and longitudinal methods in two community samples of children. Children were assessed for cognitive vulnerability using self-reports (Study 1; n = 244) and tasks tapping memory and attentional bias (Study 2; n = 205), and their parents were assessed for depression history using structured clinical interviews. In both samples, children participated in standardized stress tasks and cortisol reactivity was assessed. Cross-sectionally and longitudinally, parental depression history and child cognitive vulnerability interacted to predict children's cortisol reactivity; associations between parent depression and elevated child cortisol activity were found when children also showed elevated depressotypic attributions as well as attentional and memory biases. Findings indicate that models of children's emerging depression risk may benefit from the examination of the interactive effects of multiple sources of vulnerability across levels of analysis.
The solid state provides a richly varied fabric for intertwining chemical bonding, electronic structure, and magnetism. The discovery of superconductivity in iron pnictides and chalcogenides has revealed new aspects of this interplay, especially involving magnetism and superconductivity. Moreover, it has challenged prior thinking about high-temperature superconductivity by providing a set of materials that differ in many crucial aspects from the previously known cuprate superconductors. Here we review some of what is known about the superconductivity and its interplay with magnetism, chemistry, and electronic structure in Fe-based superconductors.
As traditional poly-silicon gated MOSFET devices scale, the additional series capacitance due to poly-silicon depletion becomes an increasingly large fraction of the total gate capacitance, excessive boron penetration causes threshold voltage shifts, and the gate resistance is elevated. To solve these problems and continue aggressive device scaling we are studying metal electrodes with suitable work-functions and sufficient physical and electrical stability. Our studies of metal gates on HfO2 indicate that excessive inter-diffusion, inadequate phase stability, and interfacial reactions are mechanisms of failure at source drain activation temperatures that must be considered during the electrode selection process. Understanding the physical properties of the metal gate – HfO2 interface is critical to understanding the electrical behavior of MOS devices. Of particular interest is Fermi level pinning, a phenomenon that occurs at metal – dielectric interfaces which causes undesirable shifts in the effective metal work function. The magnitude of Fermi level pinning on HfO2 electrodes is studied with Pt and LaB6 electrodes. In addition, the intrinsic and extrinsic contributions to Fermi level pinning of platinum electrodes on HfO2 gate dielectrics are investigated by examining the impact of oxygen and forming gas anneals on the work function of platinum-HfO2-silicon capacitors. The presence of interfacial oxygen vacancies or Pt-Hf bonds is believed to be responsible for a degree of pinning that is stronger than predicted from the MIGS model alone. Interface chemistry and defects influence the effective metal work function.
This paper reviews the connections between the transport properties underlying the thermoelectric performance of a material and microscopic quantities, particularly as they may be obtained from first principles calculations. These are illustrated using examples from work on skutterudites. The results are used to suggest yet to be explored avenues for achieving higher thermoelectric performance within this class of materials.
Synchrotron white beam x-ray topography in transmission geometry has been used to monitor the damage accompanying a Rapid Thermal Processing (RTP) treatment of Si wafers. The behavior of low and high carbon-content Si is contrasted and discussed. The applicability of this technique to this kind of study is demonstrated, with particular emphasis being laid on its non-destructive nature. The general usefulness of the technique as a monitor for damage accompanying IC processing is discussed.
In the synthesis of polyacrylates, a necessary step involves the conversion of acroleins to acrylic acids- a process catalysed by Mo oxides. We have directed our work towards the elucidation of the electronic structure of the most stable structure of 12-heteromolybdate, ie. the α-keggin unit, using EPR spectroscopy, Cyclic Voltammetry, and molecular orbital calculations based on the extended Huckel theory. Metal ion substitution has been shown to have negligible effect on the electronic structure of the keggin unit thus rationalising previous arguments of structural rigidity. Electronic exchange has been shown to be facilitated through metal-metal interaction.
Advanced rapid thermal processing (RTP) equipment and sensors have been developed for in-situ fabrication of semiconductor devices. High-performance multi-zone lamp modules have been applied to various processes including rapid thermal oxidation (RTO), chemicalvapor deposition (CVD) of tungsten and amorphous/polycrystalline silicon, silicide formation, as well as high-temperature rapid thermal annealing (RTA). Concurrent use of multizone lamps and multi-point temperature sensors allows real-time wafer temperature control and process uniformity optimization. Specific experimental results will be presented on the multi-zone lamp modules, in-situ process control sensors, and single-wafer fabrication processes.