Nanoscale Charge Balancing Mechanism in Alkali Substituted Calcium-Silicate-Hydrate Gels

Alkali-activated materials and related alternative cementitious systems are sustainable material technologies that have the potential to substantially lower CO$_2$ emissions associated with the construction industry. However, the impact of augmenting the chemical composition of the material on the main binder phase, calcium-silicate-hydrate gel, is far from understood, particularly since this binder phase is disordered at the nanoscale. Here, we reveal the presence of a charge balancing mechanism at the molecular level, which leads to stable structures when alkalis (i.e., Na or K) are incorporated into a calcium-silicate-hydrate gel, as modeled using crystalline 14{\AA} tobermorite. These alkali containing charge balanced structures possess superior mechanical properties compared to their charge unbalanced counterparts. Our results, which are based on first-principles simulations using density functional theory, include the impact of charge balancing on the optimized geometries of the new model phases, formation energies, local bonding environments, bulk moduli and diffusion barriers of the alkali atoms within the crystals

New Phases of Germanene

Germanene, a graphene like single layer structure of Ge, has been shown to be stable and recently grown on Pt and Au substrates. We show that a Ge adatom adsorbed to germanene pushes down the host Ge atom underneath and forms a dumbbell structure. This exothermic process occurs spontaneously. The attractive dumbbell-dumbbell interaction favors high coverage of dumbbells. This letter heralds stable new phases of germanene, which are constructed from periodically repeating coverage of dumbbell structures and display diversity of electronic and magnetic properties.Comment: Published in JPCL http://pubs.acs.org/doi/abs/10.1021/jz500977

Adsorption of Group-IV Elements on Graphene, Silicene, Germanene, Stanene: Dumbbell Formation

Silicene and germanene derivatives constructed from periodic dumbbell units play a crucial role in multilayers of these honeycomb structures. Using first-principles calculations based on density functional theory, here we investigate the dumbbell formation mechanisms and energetics of Group IV atoms adsorbed on graphene, silicene, germanene and stanene monolayer honeycomb structures. The stabilities of the binding structures are further confirmed by performing ab-initio molecular dynamics calculations at elevated temperatures, except for stanene which is subject to structural instability upon the adsorption of adatoms. Depending on the row number of the adatoms and substrates we find three types of binding structures, which lead to significant changes in the electronic, magnetic, and optical properties of substrates. In particular, Si, Ge and Sn adatoms adsorbed on silicene and germanene form dumbbell structures. Furthermore, dumbbell structures occur not only on single layer, monatomic honeycomb structures, but also on their compounds like SiC and SiGe. We show that the energy barrier to the migration of a dumbbell structure is low due to the concerted action of atoms. This renders dumbbells rather mobile on substrates to construct new single and multilayer Si and Ge phases.Comment: Accepted for publication in J. Phys. Chem.

Estimating the return on investment of selected infection prevention and control interventions in healthcare settings for preparing against novel respiratory viruses: modelling the experience from SARS-CoV-2 among health workers.

Insufficient infection prevention and control (IPC) practices in healthcare settings increase the SARS-CoV-2 infection risk among health workers. This study aimed to examine the level of preparedness for future outbreaks. We modelled the experience from the COVID-19 pandemic and assessed the return on investment on a global scale of three IPC interventions to prevent SARS-CoV-2 infections among health workers: enhancing hand hygiene; increasing access to personal protective equipment (PPE); and combining PPE, with a scale-up of IPC training and education (PPE+). Our analysis covered seven geographic regions, representing a combination of World Health Organization (WHO) regions and the Organisation for Economic Co-operation and Development (OECD) countries. Across all regions, we focused on the first 180 days of the pandemic in 2020 between January 1st and June 30th. We used an extended version of a susceptible-infectious-recovered compartmental model to measure the level of IPC preparedness. Data were sourced from the WHO COVID-19 Detailed Surveillance Database. In all regions, the PPE + intervention would have averted the highest number of new SARS-CoV-2 infections compared to the other two interventions, ranging from 6562 (95% CI 4873-8779) to 38,170 (95% CI 33,853-41,901) new infections per 100,000 health workers in OECD countries and in the South-East Asia region, respectively. Countries in the South-East Asia region and non-OECD countries in the Western Pacific region were poised to achieve the highest level of savings by scaling up the PPE + intervention. Our results not only support efforts to make an economic case for continuing investments in IPC interventions to halt the COVID-19 pandemic and protect health workers, but could also contribute to efforts to improve preparedness for future outbreaks. This work was funded by WHO, with support by the German Federal Ministry of Health for the WHOResearch and Development Blueprint for COVID-19

Modulation of Electronic Properties in Laterally and Commensurately Repeating Graphene and Boron Nitride Composite Nanostructures

Graphene and hexagonal boron nitride (h-BN) nanoribbons of diverse widths and edge geometries are laterally repeated to form commensurate, single-layer, hybrid honeycomb structures. The resulting composite materials appear as continuous, one atom thick stripes of graphene and BN having the average mechanical properties of constituent structures. However, depending on the widths of constituent stripes they can be metal or semiconductor with band gaps in the energy range of the visible light. These two-dimensional (2D) composite materials allow strong dimensionality in electrical conductivity and undergo transition from 2D to one-dimensional (1D) metal in a 2D medium, resulting in multichannel narrow conductors. As for the composite ribbons, such as one dielectric BN stripe placed between two graphene stripes with bare zigzag edges, charge separation of opposite polarity is possible under applied electric field and they exhibit resonant tunneling effects at nanoscale. Graphene/BN composite materials also form stable single-wall nanotubes with zigzag or armchair geometries. © 2015 American Chemical Society

Tunneling current via dislocations in schottky diodes on AlInN/AlN/GaN heterostructures

The forward current-voltage-temperature characteristics of (Ni/Au)-Al 0.83In0.17N/AlN/GaN heterostructures were studied in a temperature range of 80-375 K. The temperature dependences of the tunneling saturation current (It) and tunneling parameters (E0) were obtained. Weak temperature dependence of the saturation current and the absence of temperature dependence of the tunneling parameters were observed in this temperature range. The results indicate that in the temperature range of 80-375 K, the mechanism of charge transport in the (Ni/Au)-Al0.83In 0.17N/AlN/GaN heterostructure is performed by tunneling among dislocations intersecting the space-charge region. A model is used for nonuniform tunneling along these dislocations that intersect the space-charge region. The dislocation density that was calculated from the current-voltage characteristics, according to a model of tunneling along the dislocation line, gives the value 7.4 × 108 cm-2. This value is close in magnitude to the dislocation density that was obtained from the x-ray diffraction measurements value of 5.9 × 108 cm-2. These data show that the current flows manifest a tunneling character, even at room temperature. © 2009 IOP Publishing Ltd