Cu₂SiSe₃ as a promising solar absorber: harnessing cation dissimilarity to avoid killer antisites

Copper-chalcogenides are promising candidates for thin film photovoltaics due to their ideal electronic structure and potential for defect tolerance. To this end, we have theoretically investigated the optoelectronic properties of Cu₂SiSe₃, due to its simple ternary composition, and the favourable difference in charge and size between the cation species, limiting antisite defects and cation disorder. We find it to have an ideal, direct bandgap of 1.52 eV and a maximum efficiency of 30% for a 1.5 μm-thick film at the radiative limit. Using hybrid density functional theory, the formation energies of all intrinsic defects are calculated, revealing the p-type copper vacancy as the dominant defect species, which forms a perturbed host state. Overall, defect concentrations are predicted to be low and have limited impact on non-radiative recombination, as a consequence of the p–d coupling and antibonding character at the valence band maxima. Therefore, we propose that Cu₂SiSe₃ should be investigated further as a potential defect-tolerant photovoltaic absorber

The anatomical distribution of genetic associations

Deeper understanding of the anatomical intermediaries for disease and other complex genetic traits is essential to understanding mechanisms and developing new interventions. Existing ontology tools provide functional, curated annotations for many genes and can be used to develop mechanistic hypotheses; yet information about the spatial expression of genes may be equally useful in interpreting results and forming novel hypotheses for a trait. Therefore, we developed an approach for statistically testing the relationship between gene expression across the body and sets of candidate genes from across the genome. We validated this tool and tested its utility on three applications. First, we show that the expression of genes in associated loci from GWA studies implicates specific tissues for 57 out of 98 traits. Second, we tested the ability of the tool to identify novel relationships between gene expression and phenotypes. Specifically, we experimentally confirmed an underappreciated prediction highlighted by our tool: that white blood cell count – a quantitative trait of the immune system – is genetically modulated by genes expressed in the skin. Finally, using gene lists derived from exome sequencing data, we show that human genes under selective constraint are disproportionately expressed in nervous system tissues

Interplay of Static and Dynamic Disorder in the Mixed-Metal Chalcohalide Sn2SbS2I3

Chalcohalide mixed-anion crystals have seen a rise in interest as "perovskite-inspired materials" with the goal of combining the ambient stability of metal chalcogenides with the exceptional optoelectronic performance of metal halides. Sn2SbS2I3 is a promising candidate, having achieved a photovoltaic power conversion efficiency above 4%. However, there is uncertainty over the crystal structure and physical properties of this crystal family. Using a first-principles cluster expansion approach, we predict a disordered room-temperature structure, comprising both static and dynamic cation disorder on different crystallographic sites. These predictions are confirmed using single-crystal X-ray diffraction. Disorder leads to a lowering of the bandgap from 1.8 eV at low temperature to 1.5 eV at the experimental annealing temperature of 573 K. Cation disorder tailoring the bandgap allows for targeted application or for the use in a graded solar cell, which when combined with material properties associated with defect and disorder tolerance, encourages further investigation into the group IV/V chalcohalide family for optoelectronic applications

Interplay of Static and Dynamic Disorder in the Mixed-Metal Chalcohalide Sn2SbS2I3

Chalcohalide mixed-anion crystals have seen a rise in interest as “perovskite-inspired materials” with the goal of combining the ambient stability of metal chalcogenides with the exceptional optoelectronic performance of metal halides. Sn2SbS2I3 is a promising candidate, having achieved a photovoltaic power conversion efficiency above 4%. However, there is uncertainty over the crystal structure and physical properties of this crystal family. Using a first-principles cluster expansion approach, we predict a disordered room-temperature structure, comprising both static and dynamic cation disorder on different crystallographic sites. These predictions are confirmed using single-crystal X-ray diffraction. Disorder leads to a lowering of the bandgap from 1.8 eV at low temperature to 1.5 eV at the experimental annealing temperature of 573 K. Cation disorder tailoring the bandgap allows for targeted application or for the use in a graded solar cell, which when combined with material properties associated with defect and disorder tolerance, encourages further investigation into the group IV/V chalcohalide family for optoelectronic applications

Modeling the variability of shapes of a human placenta

While it is well-understood what a normal human placenta should look like, a deviation from the norm can take many possible shapes. In this paper we propose a mechanism for this variability based on the change in the structure of the vascular tree

Circulating Inflammatory and Oxidative Stress Responses to Steady-State Moderate-Intensity and High-Intensity Interval Exercise in Mid-Spectrum Chronic Kidney Disease

Inflammation and oxidative stress can be potent modulators of vascular function. These factors may transiently respond to moderate-intensity steady state exercise (SSE) in a manner that improves post-exercise vascular function in healthy adults. Whether exercise imparts similar effects in adults with Stage 3 or 4 chronic kidney disease (CKD) remains understudied. Moreover, a comparison of SSE and high-intensity interval exercise (HIIE) may add to clinically-relevant findings for improving vascular function in mid-spectrum CKD. PURPOSE: To determine the influence of SSE and a comparable amount of HIIE on post-exercise inflammation and oxidative stress in patients diagnosed with secondary Stage 3 or 4 CKD. METHODS: Twenty participants (n = 6 men; n = 14 women; age 62.0 + 9.9 yr; weight 80.9 + 16.2 kg; body fat 37.3 + 8.5% of weight; VO2max 19.4 + 4.7 ml/kg/min) completed 30 min of SSE at 65% VO2reserve or HIIE by treadmill walking (90% and 20% of VO2reserve in 3:2 min ratio) in a randomized crossover design. Both exercise conditions averaged ~ 65% VO2reserve. Blood samples were obtained by the same technician under standardized conditions just before, 1hr and 24hrs after exercise. Total antioxidant capacity (TAC), paraoxonase1 (PON1), asymmetric dimethylarginine (ADMA), 3nitrotyrosine (3NT) and interleukin-6 (IL6) responses were analyzed using 2 (condition) by 3 (sample point) repeated measures ANOVAs. RESULTS: Relative to pre-exercise measures: TAC increased by 4.3% 24hr after exercise (p = 0.012). PON1 was maintained 1hr and elevated by 6.1% 24hr after SSE, but not HIIE (p = 0.035). When corrected for plasma volume shifts, ADMA increased 30 ng/ml at 1hr but was 58 ng/ml lower 24hrs after exercise (p = 0.0006). 3NT and IL6 remained stable in the hours after exercise (p \u3e 0.05). CONCLUSION: Modest inflammatory and oxidative stress marker responses to either SSE and HIIE may contribute to improved vascular function in mid-spectrum CKD

Cardiovascular disease in a cohort exposed to the 1940-45 Channel Islands occupation

BACKGROUND To clarify the nature of the relationship between food deprivation/undernutrition during pre- and postnatal development and cardiovascular disease (CVD) in later life, this study examined the relationship between birth weight (as a marker of prenatal nutrition) and the incidence of hospital admissions for CVD from 1997–2005 amongst 873 Guernsey islanders (born in 1923–1937), 225 of whom had been exposed to food deprivation as children, adolescents or young adults (i.e. postnatal undernutrition) during the 1940–45 German occupation of the Channel Islands, and 648 of whom had left or been evacuated from the islands before the occupation began. METHODS Three sets of Cox regression models were used to investigate (A) the relationship between birth weight and CVD, (B) the relationship between postnatal exposure to the occupation and CVD and (C) any interaction between birth weight, postnatal exposure to the occupation and CVD. These models also tested for any interactions between birth weight and sex, and postnatal exposure to the occupation and parish of residence at birth (as a marker of parish residence during the occupation and related variation in the severity of food deprivation). RESULTS The first set of models (A) found no relationship between birth weight and CVD even after adjustment for potential confounders (hazard ratio (HR) per kg increase in birth weight: 1.12; 95% confidence intervals (CI): 0.70 – 1.78), and there was no significant interaction between birth weight and sex (p = 0.60). The second set of models (B) found a significant relationship between postnatal exposure to the occupation and CVD after adjustment for potential confounders (HR for exposed vs. unexposed group: 2.52; 95% CI: 1.54 – 4.13), as well as a significant interaction between postnatal exposure to the occupation and parish of residence at birth (p = 0.01), such that those born in urban parishes (where food deprivation was worst) had a greater HR for CVD than those born in rural parishes. The third model (C) found no interaction between birth weight and exposure to the occupation (p = 0.43). CONCLUSION These findings suggest that the levels of postnatal undernutrition experienced by children, adolescents and young adults exposed to food deprivation during the 1940–45 occupation of the Channel Islands were a more important determinant of CVD in later life than the levels of prenatal undernutrition experienced in utero prior to the occupatio

Mesoscopic Fano Effect in a Quantum Dot Embedded in an Aharonov-Bohm Ring

The Fano effect, which occurs through the quantum-mechanical cooperation between resonance and interference, can be observed in electron transport through a hybrid system of a quantum dot and an Aharonov-Bohm ring. While a clear correlation appears between the height of the Coulomb peak and the real asymmetric parameter $q$ for the corresponding Fano lineshape, we need to introduce a complex $q$ to describe the variation of the lineshape by the magnetic and electrostatic fields. The present analysis demonstrates that the Fano effect with complex asymmetric parameters provides a good probe to detect a quantum-mechanical phase of traversing electrons.Comment: REVTEX, 9 pages including 8 figure