Role of Strain on Electronic and Mechanical Response of Semiconducting Transition-Metal Dichalcogenide Monolayers: an ab-initio study

We characterize the electronic structure and elasticity of monolayer transition-metal dichalcogenides MX2 (M=Mo, W, Sn, Hf and X=S, Se, Te) with 2H and 1T structures using fully relativistic first principles calculations based on density functional theory. We focus on the role of strain on the band structure and band alignment across the series 2D materials. We find that strain has a significant effect on the band gap; a biaxial strain of 1% decreases the band gap in the 2H structures, by as a much 0.2 eV in MoS2 and WS2, while increasing it for the 1T materials. These results indicate that strain is a powerful avenue to modulate their properties; for example, strain enables the formation of, otherwise impossible, broken gap heterostructures within the 2H class. These calculations provide insight and quantitative information for the rational development of heterostructures based on these class of materials accounting for the effect of strain.Comment: 16 pages, 4 figures, 1 table, supplementary materia

Structural, Thermodynamic, and Electronic Properties of Mixed Ionic/Electronic Conductor Materials

Due to the mainstream CMOS technology facing a rapid approach to the fundamental downscaling limit, beyond CMOS technologies are under active investigation and development with the intention of revolutionizing and sustaining a wide range of applications including sensors, cryptography, neuromorphic and quantum computing, memory, and logic, among others. Resistive switching electronics, for example, are devices that can change their electrical resistance with an applied external field. Despite their simple metal-insulator-metal structure, resistive switching devices exhibit an intricate set of IV characteristics based on the chemical composition of the solid electrolyte that ranges from non-volatile bipolar and non-polar switching to volatile threshold switching (abrupt but reversible change in resistance). This rich variety of electrical responses offer new alternatives to traditional CMOS applications in the areas of RF-signal switching, relaxation oscillators, over-voltage protection, and notably, memory cells and two-terminal non-linear selector devices. With the aim of unraveling the physics behind two of such conduction mechanisms, filamentary and threshold, in electrochemical cells consisting solid mixed ionic-electronic conductor electrolytes, this work focused on using first-principles calculations to characterize the structural, thermodynamic, and electronic properties of copper-doped amorphous silicon dioxide and copper-doped germanium-based glassy chalcogenides. The Cu/a-SiO2 system is a promising candidate for resistive switching memory applications. The conduction mechanism in the low-resistance state is known to be filamentary, that is, a physical metallic filament bridges between the metallic electrodes through the amorphous silica. However, many fundamental materials processes that would aid the design and optimization of this devices, such the shape and size of stable metallic filaments, remain unknown. In the first part of this work, the morphology and diffusion of small copper clusters embedded in amorphous silicon dioxide were characterized by density functional theory calculations. The average formation energy of a single copper ion in the amorphous matrix is found to be 2.4 eV, about 50% lower than in the case of silicon dioxide in its cristobalite or quartz phases. The theoretical predictions show that copper clusters with an equiaxed morphology are always energetically favorable relative to the dissolved copper ions in a-SiO2; hence, stable clusters do not exhibit a critical size. The stochasticity in the atomistic structure of the amorphous silicon dioxide leads to a broad distribution activation energies for diffusion of copper in the matrix, ranging from 0.4 to 1.1 eV. Since ab initio molecular dynamics are prohibitively expensive to simulate the switching process in Cu/a-SiO2 electrochemical metallization cells, a multi-scale simulation approach based on electrochemical dynamics with implicit degrees of freedom and density functional theory was developed to study the electronic evolution during metallic filament formation cells. These simulations suggest that the electronic transport in the low-resistance configuration is attributed to copper derived states belonging to the filament bridging between electrodes. Interestingly, the participation of states derived from intrinsic defects in the amorphous SiO2 around the Fermi energy are negligible and do not contribute to conduction. Unlike the Cu/a-SiO2 system which only exhibits filamentary switching, copper-doped germanium-based glassy chalcogenides show filamentary or threshold type of conduction depending on the chemical composition of the glass and copper concentration. Ab initio molecular dynamics based on density functional theory is used to understand the atomistic origin of the electronic transport in these materials. The theoretical predictions show that glasses containing tellurium tend to favor the formation of copper clusters; hence, these materials exhibit filamentary conduction. Threshold conduction is predicted to be the transport mechanism for glassy sulfides and selenides due to the ability of copper to remain dissolved in the amorphous matrix even at high metal concentration. Furthermore, the charge carrier transport in sulfur and selenium glasses was found to be assisted by defective states derived from chalcogen atoms whose bonds exhibit a polar character. Finally, taking advantage of the van der Waals gap as intercalation sites and crystal order in molybdenum disulfide, a novel mixed ionic-electronic conductor material based on copper and silver intercalation of MoS2 is proposed. The theoretical predictions show that on average, the intercalation energy of copper into MoS2 is 1 eV, while intercalation of silver shows a strong dependence on concentration ranging from 2.2 to 0.75 eV for low and high concentrations, respectively. The activation energy for diffusion of copper and silver intercalated within the van der Waals gap of MoS2 is predicted to be 0.32 and 0.38 eV, respectively, comparable to other superionic conductors. Upon Cu and Ag intercalation, MoS2 undergoes a semiconductor-to-metal transition, where the in-plane and out-of-plane conductances are comparable and exhibit a linear dependence with metal concentration

Pre- and post-bronchodilator lung function as predictors of mortality in the Lung Health Study

BACKGROUND: Chronic obstructive pulmonary disease (COPD) is supposed to be classified on the basis of post-bronchodilator lung function. Most longitudinal studies of COPD, though, do not have post-bronchodilator lung function available. We used pre-and post bronchodilator lung function data from the Lung Health Study to determine whether these measures differ in their ability to predict mortality. METHODS: We limited our analysis to subjects who were of black or white race, on whom we had complete data, and who participated at either the 1 year or the 5 year follow-up visit. We classified subjects based on their baseline lung function, according to COPD Classification criteria using both pre- and post-bronchodilator lung function. We conducted a survival analysis and logistic regression predicting death and controlling for age, sex, race, treatment group, smoking status, and measures of lung function (either pre- or post-bronchodilator. We calculated hazard ratios (HR) with 95% confidence intervals (CI) and also calculated area under the curve for the logistic regression models. RESULTS: By year 15 of the study, 721 of the original 5,887 study subjects had died. In the year 1 sample survival models, a higher FEV1 % predicted lower mortality in both the pre-bronchodilator (HR 0.87, 95% CI 0.81, 0.94 per 10% increase) and post-bronchodilator (HR 0.84, 95% CI 0.77, 0.90) models. The area under the curve for the respective models was 69.2% and 69.4%. Similarly, using categories, when compared to people with normal lung function, subjects with Stage 3 or 4 disease had similar mortality in both the pre- (HR 1.51, 95% CI 0.75, 3.03) and post-bronchodilator (HR 1.45, 95% CI 0.41, 5.15) models. In the year 5 sample, when a larger proportion of subjects had Stage 3 or 4 disease (6.4% in the pre-bronchodilator group), mortality was significantly increased in both the pre- (HR 2.68, 95% CI 1.51, 4.75) and post-bronchodilator (HR 2.46, 95% CI 1.63, 3.73) models. CONCLUSIONS: Both pre- and post-bronchodilator lung function predicted mortality in this analysis with a similar degree of accuracy. Post-bronchodilator lung function may not be needed in population studies that predict long-term outcomes

Influence of Sex on Chronic Obstructive Pulmonary Disease Risk and Treatment Outcomes

Chronic obstructive pulmonary disease (COPD), one of the most common chronic diseases and a leading cause of death, has historically been considered a disease of men. However, there has been a rapid increase in the prevalence, morbidity, and mortality of COPD in women over the last two decades. This has largely been attributed to historical increases in tobacco consumption among women. But the influence of sex on COPD is complex and involves several other factors, including differential susceptibility to the effects of tobacco, anatomic, hormonal, and behavioral differences, and differential response to therapy. Interestingly, nonsmokers with COPD are more likely to be women. In addition, women with COPD are more likely to have a chronic bronchitis phenotype, suffer from less cardiovascular comorbidity, have more concomitant depression and osteoporosis, and have a better outcome with acute exacerbations. Women historically have had lower mortality with COPD, but this is changing as well. There are also differences in how men and women respond to different therapies. Despite the changing face of COPD, care providers continue to harbor a sex bias, leading to underdiagnosis and delayed diagnosis of COPD in women. In this review, we present the current knowledge on the influence of sex on COPD risk factors, epidemiology, diagnosis, comorbidities, treatment, and outcomes, and how this knowledge may be applied to improve clinical practices and advance research

Thermoelectric Properties from Ab Initio Calculations

As nanoscales become accessible to experimentalists, atomistic simulations of materials are becoming increasingly important for the prediction and design of materials properties. Recently, the search for energy efficient materials has driven the development of new theoretical methods, such as the Landauer-Datta-Lundstrom (LDL) generalized transport model, to explore thermoelectric properties of materials based on their electronic structure and lattice dynamics. The Landauer Transport Properties (LanTraP) tool, currently available in nanoHUB, allows the computation of thermoelectric transport coefficients from a full-band electron dispersion; however, generating such electron band structures from ab initio methods is a convoluted process. The aim of this project is to automate the generation of electron band dispersions using density functional theory (DFT) as implemented in the DFT materials properties simulator (DFTMatProp) nanoHUB tool. The new feature will produce the full-band electron dispersion of any material in a format suitable for use with LanTraP

The Education System in Mexico

Over the last three decades, a significant amount of research has sought to relate educational institutions, policies, practices and reforms to social structures and agencies. A number of models have been developed that have become the basis for attempting to understand the complex relation between education and society. At the same time, national and international bodies tasked with improving educational performances seem to be writing in a void, in that there is no rigorous theory guiding their work, and their documents exhibit few references to groups, institutions and forces that can impede or promote their programmes and projects. As a result, the recommendations these bodies provide to their clients display little to no comprehension of how and under what conditions the recommendations can be put into effect. The Education System in Mexico directly addresses this problem. By combining abstract insights with the practicalities of educational reforms, policies, practices and their social antecedents, it offers a long overdue reflection of the history, effects and significance of the Mexican educational system, as well as presenting a more cogent understanding of the relationship between educational institutions and social forces in Mexico and around the world

The Education System in Mexico

Over the last three decades, a significant amount of research has sought to relate educational institutions, policies, practices and reforms to social structures and agencies. A number of models have been developed that have become the basis for attempting to understand the complex relation between education and society. At the same time, national and international bodies tasked with improving educational performances seem to be writing in a void, in that there is no rigorous theory guiding their work, and their documents exhibit few references to groups, institutions and forces that can impede or promote their programmes and projects. As a result, the recommendations these bodies provide to their clients display little to no comprehension of how and under what conditions the recommendations can be put into effect. The Education System in Mexico directly addresses this problem. By combining abstract insights with the practicalities of educational reforms, policies, practices and their social antecedents, it offers a long overdue reflection of the history, effects and significance of the Mexican educational system, as well as presenting a more cogent understanding of the relationship between educational institutions and social forces in Mexico and around the world