Fundamental Principles for Calculating Charged Defect Ionization Energies in Ultrathin Two-Dimensional Materials

Defects in 2D materials are becoming prominent candidates for quantum emitters and scalable optoelectronic applications. However, several physical properties that characterize their behavior, such as charged defect ionization energies, are difficult to simulate with conventional first-principles methods, mainly because of the weak and anisotropic dielectric screening caused by the reduced dimensionality. We establish fundamental principles for accurate and efficient calculations of charged defect ionization energies and electronic structure in ultrathin 2D materials. We propose to use the vacuum level as the reference for defect charge transition levels (CTLs) because it gives robust results insensitive to the level of theory, unlike commonly used band edge positions. Furthermore, we determine the fraction of Fock exchange in hybrid functionals for accurate band gaps and band edge positions of 2D materials by enforcing the generalized Koopmans' condition of localized defect states. We found the obtained fractions of Fock exchange vary significantly from 0.2 for bulk $h$-BN to 0.4 for monolayer $h$-BN, whose band gaps are also in good agreement with experimental results and calculated GW results. The combination of these methods allows for reliable and efficient prediction of defect ionization energies (difference between CTLs and band edge positions). We motivate and generalize these findings with several examples including different defects in monolayer to few-layer hexagonal boron nitride ($h$-BN), monolayer MoS$_2$ and graphane. Finally, we show that increasing the number of layers of $h$-BN systematically lowers defect ionization energies, mainly through CTLs shifting towards vacuum, with conduction band minima kept almost unchanged

Ruthenium atomically dispersed in carbon outperforms platinum toward hydrogen evolution in alkaline media.

Hydrogen evolution reaction is an important process in electrochemical energy technologies. Herein, ruthenium and nitrogen codoped carbon nanowires are prepared as effective hydrogen evolution catalysts. The catalytic performance is markedly better than that of commercial platinum catalyst, with an overpotential of only -12 mV to reach the current density of 10 mV cm-2 in 1 M KOH and -47 mV in 0.1 M KOH. Comparisons with control experiments suggest that the remarkable activity is mainly ascribed to individual ruthenium atoms embedded within the carbon matrix, with minimal contributions from ruthenium nanoparticles. Consistent results are obtained in first-principles calculations, where RuCxNy moieties are found to show a much lower hydrogen binding energy than ruthenium nanoparticles, and a lower kinetic barrier for water dissociation than platinum. Among these, RuC2N2 stands out as the most active catalytic center, where both ruthenium and adjacent carbon atoms are the possible active sites

Fungal loop transfer of nitrogen depends on biocrust constituents and nitrogen form

Besides performing multiple ecosystem services individually and collectively, biocrust constituents may also create biological networks connecting spatially and temporally distinct processes. In the fungal loop hypothesis rainfall variability allows fungi to act as conduits and reservoirs, translocating resources between soils and host plants. To evaluate the extent to which biocrust species composition and nitrogen (N) form influence loops, we created a minor, localized rainfall event containing 15NH4+ and 15NO3−. We then measured the resulting δ15N in the surrounding dry cyanobacteria- and lichen-dominated crusts and grass, Achnatherum hymenoides, after 24 h. We also estimated the biomass of fungal constituents using quantitative PCR and characterized fungal communities by sequencing the 18S rRNA gene. We found evidence for the initiation of fungal loops in cyanobacteria-dominated crusts where 15N, from 15NH4+, moved 40 mm h−1 in biocrust soils with the δ15N of crusts decreasing as the radial distance from the water addition increased (linear mixed effects model (LMEM)): R2 = 0.67, F2,12 = 11, P = 0.002). In cyanobacteria crusts, δ15N, from 15NH4+, was diluted as Ascomycota biomass increased (LMEM: R2 = 0.63, F2,8 = 6.8, P = 0.02), Ascomycota accounted for 82 % (±2.8) of all fungal sequences, and one order, Pleosporales, comprised 66 % (±6.9) of Ascomycota. The seeming lack of loops in moss-dominated crusts may stem from the relatively large moss biomass effectively absorbing and holding N from our minor wet deposition event. The substantial movement of 15NH4+ may indicate a fungal preference for the reduced N form during amino acid transformation and translocation. We found a marginally significant enrichment of δ15N in A. hymenoides leaves but only in cyanobacteria biocrusts translocating 15N, offering evidence of links between biocrust constituents and higher plants. Our results suggest that minor rainfall events may initiate fungal loops potentially allowing constituents, like dark septate Pleosporales, to rapidly translocate N from NH4+ over NO3− through biocrust networks

Measurement of the Atmospheric Muon Charge Ratio at TeV Energies with MINOS

The 5.4 kton MINOS far detector has been taking charge-separated cosmic ray muon data since the beginning of August, 2003 at a depth of 2070 meters-water-equivalent in the Soudan Underground Laboratory, Minnesota, USA. The data with both forward and reversed magnetic field running configurations were combined to minimize systematic errors in the determination of the underground muon charge ratio. When averaged, two independent analyses find the charge ratio underground to be 1.374 +/- 0.004 (stat.) +0.012 -0.010(sys.). Using the map of the Soudan rock overburden, the muon momenta as measured underground were projected to the corresponding values at the surface in the energy range 1-7 TeV. Within this range of energies at the surface, the MINOS data are consistent with the charge ratio being energy independent at the two standard deviation level. When the MINOS results are compared with measurements at lower energies, a clear rise in the charge ratio in the energy range 0.3 -- 1.0 TeV is apparent. A qualitative model shows that the rise is consistent with an increasing contribution of kaon decays to the muon charge ratio.Comment: 16 pages, 17 figure

Measurement of neutrino velocity with the MINOS detectors and NuMI neutrino beam

The velocity of a ~3 GeV neutrino beam is measured by comparing detection times at the near and far detectors of the MINOS experiment, separated by 734 km. A total of 473 far detector neutrino events was used to measure (v-c)/c=5.12.910-5 (at 68% C.L.). By correlating the measured energies of 258 charged-current neutrino events to their arrival times at the far detector, a limit is imposed on the neutrino mass of mnu<50 MeV/c2 (99% C.L.)

Development of Large-Format Lithium-Ion Cells with Silicon Anode and Low Flammable Electrolyte

NASA is developing safe, high energy and high capacity lithium-ion cell designs and batteries for future missions under NASAs Advanced Space Power System (ASPS) project. Advanced cell components, such as high specific capacity silicon anodes and low-flammable electrolytes have been developed for improving the cell specific energy and enhancing safety. To advance the technology readiness level, we have developed large-format flight-type hermetically sealed battery cells by incorporating high capacity silicon anodes, commercially available lithium nickel, cobalt, aluminum oxide (NCA) cathodes, and low-flammable electrolytes. In this report, we will present the performance results of these various battery cells. In addition, we will also discuss the post-test cell analysis results as well

Nonthermal Electrons at High Mach Number Shocks: Electron Shock Surfing Acceleration

We study the suprathermal electron acceleration mechanism in a perpendicular magnetosonic shock wave in a high Mach number regime by using a particle-in-cell simulation. We find that shock surfing/surftron acceleration producing the suprathermal electrons occurs in the shock transition region where a series of large amplitude electrostatic solitary waves (ESWs) are excited by Buneman instability under the interaction between the reflected ions and the incoming electrons. It is shown that the electrons are likely to be trapped by ESWs, and during the trapping phase they can be effectively accelerated by the shock motional/convection electric field. We discuss that suprathermal electrons can be accelerated up to $m_i c^2 (v_0/c)$, where $m_i c^2$ is the ion rest mass energy and $v_0$ is the shock upstream flow velocity. Furthermore, some of these suprathermal electrons may be effectively trapped for infinitely long time when Alfv\'en Mach number $M_A$ exceeds several 10, and they are accelerated up to the shock potential energy determined by the global shock size.Comment: 21 pages, 6 figure

Resonance fluorescence spectrum of a two-level atom driven by a bichromatic field in a squeezed vacuum

The steady-state resonance fluorescence spectrum of a two-level atom driven by a bichromatic field in a broadband squeezed vacuum is studied. When the carrier frequency of the squeezed vacuum is tuned to the frequency of the central spectral line, anomalous spectral features, such as hole burning and dispersive profiles, can occur at the central line. We show that these features appear for wider, and experimentally more convenient, ranges of the parameters than in the case of monochromatic excitation. ?he absence of a coherent spectral component at the central line makes any experimental attempt to observe these features much easier. We also discuss the general features of the spectrum. When the carrier frequency of the squeezed vacuum is tuned to the first odd or even sidebands, the spectrum is asymmetric and only the sidebands an sensitive to phase. For appropriate choices of the phase the linewidths or only the odd or even sidebands can be reduced. A dressed-stale interpretation is provided

Significance of Thymosin β4 and Implication of PINCH-1-ILK-α-Parvin (PIP) Complex in Human Dilated Cardiomyopathy

Myocardial remodeling is a major contributor in the development of heart failure (HF) after myocardial infarction (MI). Integrin-linked kinase (ILK), LIM-only adaptor PINCH-1, and α-parvin are essential components of focal adhesions (FAs), which are highly expressed in the heart. ILK binds tightly to PINCH-1 and α-parvin, which regulates FA assembly and promotes cell survival via the activation of the kinase Akt. Mice lacking ILK, PINCH or α-parvin have been shown to develop severe defects in the heart, suggesting that these proteins play a critical role in heart function. Utilizing failing human heart tissues (dilated cardiomyopathy, DCM), we found a 2.27-fold (p<0.001) enhanced expression of PINCH, 4 fold for α-parvin, and 10.5 fold (p<0.001) for ILK as compared to non-failing (NF) counterparts. No significant enhancements were found for the PINCH isoform PINCH-2 and parvin isoform β-parvin. Using a co-immunoprecipitation method, we also found that the PINCH-1-ILK-α-parvin (PIP) complex and Akt activation were significantly up-regulated. These observations were further corroborated with the mouse myocardial infarction (MI) and transaortic constriction (TAC) model. Thymosin beta4 (Tβ4), an effective cell penetrating peptide for treating MI, was found to further enhance the level of PIP components and Akt activation, while substantially suppressing NF-κB activation and collagen expression—the hallmarks of cardiac fibrosis. In the presence of an Akt inhibitor, wortmannin, we show that Tβ4 had a decreased effect in protecting the heart from MI. These data suggest that the PIP complex and activation of Akt play critical roles in HF development. Tβ4 treatment likely improves cardiac function by enhancing PIP mediated Akt activation and suppressing NF-κB activation and collagen-mediated fibrosis. These data provide significant insight into the role of the PIP-Akt pathway and its regulation by Tβ4 treatment in post-MI