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BACKGROUND: The paper analyzes opportunities for integrating Open access resources (Abstract Sifter, US EPA and NTP Toxicity Value and Toxicity Reference [ToxVal/ToxRefDB]) and New Approach Methodologies (NAM) integration into Community Engaged Research (CEnR). METHODS: CompTox Chemicals Dashboard and Integrated Chemical Environment with in vivo ToxVal/ToxRef and NAMs (in vitro) databases are presented in three case studies to show how these resources could be used in Pilot Projects involving Community Engaged Research (CEnR) from the University of California, Davis, Environmental Health Sciences Center. RESULTS: Case #1 developed a novel assay methodology for testing pesticide toxicity. Case #2 involved detection of water contaminants from wildfire ash and Case #3 involved contaminants on Tribal Lands. Abstract Sifter/ToxVal/ToxRefDB regulatory data and NAMs could be used to screen/prioritize risks from exposure to metals, PAHs and PFAS from wildfire ash leached into water and to investigate activities of environmental toxins (e.g., pesticides) on Tribal lands. Open access NAMs and computational tools can apply to detection of sensitive biological activities in potential or known adverse outcome pathways to predict points of departure (POD) for comparison with regulatory values for hazard identification. Open access Systematic Empirical Evaluation of Models or biomonitoring exposures are available for human subpopulations and can be used to determine bioactivity (POD) to exposure ratio to facilitate mitigation. CONCLUSIONS: These resources help prioritize chemical toxicity and facilitate regulatory decisions and health protective policies that can aid stakeholders in deciding on needed research. Insights into exposure risks can aid environmental justice and health equity advocates.

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Nanocrystalline Cellulose (NCC or CNC) is widely used as a filler in polymer composites due to its high specific strength, tensile modulus, aspect ratio, and sustainability. However, CNC hydrophilicity complicates its dispersion in hydrophobic polymeric matrices giving rise to aggregate structures and thus compromising its reinforcing action. CNC functionalization in a homogeneous environment, through silanization with trichloro(butyl)silane as a coupling agent and subsequent grafting with bio-based polyols, is herein investigated aiming to enhance CNC dispersibility improving the filler-matrix interaction between the hydrophobic PU and hydrophilic CNC. The modified CNCs (m_Ci) have been studied by XRD, SEM, and TGA analyses. The TGA results show that the amount of grafted polyol is strongly influenced by both its molar mass and OH number and the maximum amount of grafted polyol reaches up to 0.32 mmol per grams of functionalized CNC, within the explored conditions. The effect of different concentrations (1-3 wt%) of m_Ci on the physical, morphological, and mechanical properties of the resulting bio-based composite polyurethane foams is evaluated. Composite PU foams present compressive modulus up to 4.81 MPa and strength up to 255 kPa more than five times higher than those reinforced with unmodified CNC or with modified CNC in heterogeneous chemical environment. The improvement of mechanical properties of the examined PU foams, as a consequence of the incorporation of bio-polyols modified CNCs where polyol's OH groups interact with polyurethane precursors, could further broaden the use of these materials in building applications.

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Large-scale hydrogen production through water splitting represents an optimal approach for storing sustainable but intermittent energy sources. However, water oxidation, a complex and sluggish reaction, poses a significant bottleneck for water splitting efficiency. The impact of outer chemical environments on the reaction kinetics of water oxidation catalytic centers remains unexplored. Herein, chemical environment impacts were integrated by featuring methylpyridinium cation group (Py+) around the classic Ru(bpy)(tpy) (bpy=2,2'-bipyridine, tpy=2,2' : 6',2''-terpyridine) water oxidation catalyst on the electrode surface via electrochemical co-polymerization. The presence of Py+ groups could significantly enhance the turnover frequencies of Ru(bpy)(tpy), surpassing the performance of typical proton acceptors such as pyridine and benzoic acid anchored around the catalyst. Mechanistic investigations reveal that the flexible internal proton acceptor anions induced by Py+ around Ru(bpy)(tpy) are more effective than conventionally anchored proton acceptors, which promoted the rate-determining proton transfer process and enhanced the rate of water nucleophilic attack during O-O bond formation. This study may provide a novel perspective on achieving efficient water oxidation systems by integrating cations into the outer chemical environments of catalytic centers.

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Phosphates featuring a 3D framework offer a promising alternative to aqueous sodium-ion batteries, known for their safety, cost-effectiveness, scalability, high power density, and tolerance to mishandling. Nevertheless, they often suffer from poor reversible capacity stemming from limited redox couples. Herein, N-containing Na2VTi(PO4)3 is synthesized for aqueous sodium-ion storage through multi-electron redox reactions. It demonstrates a capacity of 155.2 mAh g-1 at 1 A g-1 (≈ 5.3 C) and delivers an ultrahigh specific energy of 55.9 Wh kg-1 in a symmetric aqueous sodium-ion battery. The results from in situ X-ray diffraction analysis, ex situ X-ray photoelectron spectroscopy analysis, and first-principle calculations provide insights into the local chemical environment of sodium ions, the mechanisms underlying capacity decay during cycling, and the dynamics of ion and electron transfer at various states of charge. This understanding will contribute to the advancement of electrode materials for aqueous sodium-ion batteries.

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Open access new approach methods (NAM) in the US EPA ToxCast program and NTP Integrated Chemical Environment (ICE) were used to investigate activities of four neurotoxic pesticides: endosulfan, fipronil, propyzamide and carbaryl. Concordance of in vivo regulatory points of departure (POD) adjusted for interspecies extrapolation (AdjPOD) to modelled human Administered Equivalent Dose (AEDHuman) was assessed using 3-compartment or Adult/Fetal PBTK in vitro to in vivo extrapolation. Model inputs were from Tier 1 (High throughput transcriptomics: HTTr, high throughput phenotypic profiling: HTPP) and Tier 2 (single target: ToxCast) assays. HTTr identified gene expression signatures associated with potential neurotoxicity for endosulfan, propyzamide and carbaryl in non-neuronal MCF-7 and HepaRG cells. The HTPP assay in U-2 OS cells detected potent effects on DNA endpoints for endosulfan and carbaryl, and mitochondria with fipronil (propyzamide was inactive). The most potent ToxCast assays were concordant with specific components of each chemical mode of action (MOA). Predictive adult IVIVE models produced fold differences (FD) < 10 between the AEDHuman and the measured in vivo AdjPOD. The 3-compartment model was concordant (i.e., smallest FD) for endosulfan, fipronil and carbaryl, and PBTK was concordant for propyzamide. The most potent AEDHuman predictions for each chemical showed HTTr, HTPP and ToxCast were mainly concordant with in vivo AdjPODs but assays were less concordant with MOAs. This was likely due to the cell types used for testing and/or lack of metabolic capabilities and pathways available in vivo. The Fetal PBTK model had larger FDs than adult models and was less predictive overall.

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Even though grain boundaries (GBs) have been previously employed to increase the number of active catalytic sites or tune the binding energies of reaction intermediates for promoting electrocatalytic reactions, the effect of GBs on the tailoring of the local chemical environment on the catalyst surface has not been clarified thus far. In this study, a GBs-enriched iridium (GB-Ir) was synthesized and examined for the alkaline hydrogen evolution reaction (HER). Operando Raman spectroscopy and density functional theory (DFT) calculations revealed that a local acid-like environment with H3 O+ intermediates was created in the GBs region owing to the electron-enriched surface Ir atoms at the GBs. The H3 O+ intermediates lowered the energy barrier for water dissociation and provided enough hydrogen proton to promote the generation of hydrogen spillover from the sites at the GBs to the sites away from the GBs, thus synergistically enhancing the hydrogen evolution activity. Notably, the GB-Ir catalyst exhibited a high alkaline HER activity (10 mV @ 10 mA cm-2 , 20 mV dec-1 ). We believe that our findings will promote further research on GBs and the surface science of electrochemical reactions.

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Ferroelectrics, due to their polar nature and reversible switching, can be used to dynamically control surface chemistry for catalysis, chemical switching, and other applications such as water splitting. However, this is a complex phenomenon where ferroelectric domain orientation and switching are intimately linked to surface charges. In this work, the temperature-induced domain behavior of ferroelectric-ferroelastic domains in free-standing BaTiO3 films under different gas environments, including vacuum and oxygen-rich, is studied by in situ scanning transmission electron microscopy (STEM). An automated pathway to statistically disentangle and detect domain structure transformations using deep autoencoders, providing a pathway towards real-time analysis is also established. These results show a clear difference in the temperature at which phase transition occurs and the domain behavior between various environments, with a peculiar domain reconfiguration at low temperatures, from a-c to a-a at ≈60 °C. The vacuum environment exhibits a rich domain structure, while under the oxidizing environment, the domain structure is largely suppressed. The direct visualization provided by in situ gas and heating STEM allows to investigate the influence of external variables such as gas, pressure, and temperature, on oxide surfaces in a dynamic manner, providing invaluable insights into the intricate surface-screening mechanisms in ferroelectrics.

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Metal-based catalysts, encompassing both homogeneous and heterogeneous types, play a vital role in the modern chemical industry. Heterogeneous metal-based catalysts usually possess more varied catalytically active centers than homogeneous catalysts, making it challenging to regulate their catalytic performance. In contrast, homogeneous catalysts have defined active-site structures, and their performance can be easily adjusted by modifying the ligand. These characteristics lead to remarkable conceptual and technical differences between homogeneous and heterogeneous catalysts. As a recently emerging class of catalytic material, single-atom catalysts (SACs) have become one of the most active new frontiers in the catalysis field and show great potential to bridge homogeneous and heterogeneous catalytic processes. This review documents a brief introduction to SACs and their role in a range of reactions involving single-atom catalysis. To fully understand process-structure-property relationships of single-atom catalysis in chemical reactions, active sites or coordination structure and performance regulation strategies (e.g., tuning chemical and physical environment of single atoms) of SACs are comprehensively summarized. Furthermore, we discuss the application limitations, development trends and future challenges of single-atom catalysis and present a perspective on further constructing a highly efficient (e.g., activity, selectivity and stability), single-atom catalytic system for a broader scope of reactions.

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The impact of antibiotics on methane (CH4) release from sediment involves both CH4 production and consumption processes. However, most relevant studies lack a discussion of the pathways by which antibiotics affect CH4 release and do not highlight the role played by the sediment chemical environment in this influence mechanism. Here, we collected field surface sediments and grouped them with various antibiotic combination concentration gradients (50, 100, 500, 1000 ng g-1) under a 35-day indoor anaerobic constant temperature incubation. We found that the positive effect of antibiotics on sediment CH4 release potential appeared later than the positive effect on sediment CH4 release flux. Still, the positive effect of high-concentration antibiotics (500, 1000 ng g-1) occurred with a lag in both processes. Also, the positive effect of high-concentration antibiotics was significantly higher than low-concentration antibiotics (50, 100 ng g-1) in the later incubation period (p < 0.05). We performed a multi-collinearity assessment of sediment biochemical indicators, followed by a generalized linear model with negative binomial regression (GLM-NB) to obtain essential variables. In particular, we conducted the interaction analysis on CH4 release potential and flux regression for the influence pathways construction. The partial least-squares path modeling (PLS-PM) demonstrated that the positive effect of antibiotics on CH4 release (Total effect = 0.2579) was primarily attributed to their effect on the sediment chemical environment (Direct effect = 0.5107). These findings greatly expand our understanding of the antibiotic greenhouse effect in freshwater sediment. Further studies should more carefully consider the effects of antibiotics on the sediment chemical environment, and continuously improve the mechanistic studies of antibiotics on sediment CH4 release.

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Mental health is influenced by multiple complex and interacting genetic, psychological, social, and environmental factors. As such, developing state-of-the-art mental health knowledge requires collaboration across academic disciplines, including environmental science. To assess the current contribution of environmental science to this field, a scoping review of the literature on environmental influences on mental health (including conditions of cognitive development and decline) was conducted. The review protocol was developed in consultation with experts working across mental health and environmental science. The scoping review included 202 English-language papers, published between 2010 and 2020 (prior to the COVID-19 pandemic), on environmental themes that had not already been the subject of recent systematic reviews; 26 reviews on climate change, flooding, air pollution, and urban green space were additionally considered. Studies largely focused on populations in the USA, China, or Europe and involved limited environmental science input. Environmental science research methods are primarily focused on quantitative approaches utilising secondary datasets or field data. Mental health measurement was dominated by the use of self-report psychometric scales. Measures of environmental states or exposures were often lacking in specificity (e.g., limited to the presence or absence of an environmental state). Based on the scoping review findings and our synthesis of the recent reviews, a research agenda for environmental science's future contribution to mental health scholarship is set out. This includes recommendations to expand the geographical scope and broaden the representation of different environmental science areas, improve measurement of environmental exposure, prioritise experimental and longitudinal research designs, and giving greater consideration to variation between and within communities and the mediating pathways by which environment influences mental health. There is also considerable opportunity to increase interdisciplinarity within the field via the integration of conceptual models, the inclusion of mixed methods and qualitative approaches, as well as further consideration of the socio-political context and the environmental states that can help support good mental health. The findings were used to propose a conceptual model to parse contributions and connections between environmental science and mental health to inform future studies.

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Climate change will be a major challenge for the world's health systems in the coming decades. Elevated temperatures and increasing frequencies of heat waves, wildfires, heavy precipitation and other weather extremes can affect health in many ways, especially if chronic diseases are already present. Impaired responses to heat stress, including compromised vasodilation and sweating, diabetes-related comorbidities, insulin resistance and chronic low-grade inflammation make people with diabetes particularly vulnerable to environmental risk factors, such as extreme weather events and air pollution. Additionally, multiple pathogens show an increased rate of transmission under conditions of climate change and people with diabetes have an altered immune system, which increases the risk for a worse course of infectious diseases. In this review, we summarise recent studies on the impact of climate-change-associated risk for people with diabetes and discuss which individuals may be specifically prone to these risk conditions due to their clinical features. Knowledge of such high-risk groups will help to develop and implement tailored prevention and management strategies to mitigate the detrimental effect of climate change on the health of people with diabetes.

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BACKGROUND: Atrazine simazine and propazine, widely used triazine herbicides on food crops and in residential areas, disrupt the neuroendocrine system raising human health concerns. USEPA developed a PBPK model based on triazine common Mode of Action (MOA)-suppression of luteinizing hormone surge in female rats-to generate human regulatory points of departure (POD: mg/kg/day). We compared triazine Human Administered Equivalent Dose (AEDHuman mg/kg/day) predictions from open access computational tools to the PBPK PODs to assess concordance. METHODS: Computational tools were the following: ToxCast/Tox21 in vitro assays; Toxicogenomic databases to assess concordance with ToxCast/Tox21 targets; integrated chemical environment (ICE) models with ToxCast/Tox21 inputs to predict AEDHuman PODs and population-based age-refined high throughput toxicokinetics (HTTK-Pop) to compare to age-related PBPK PODs. RESULTS: ToxCast/Tox21 assays identified critical targets in the triazine common MOA and gene databases; ICE AEDHuman predictions were mainly concordant with the USEPA PBPK PODs quantitatively. Low fold-differences between PBPK POD and ICE AEDHuman predictions indicated that the ICE models are health-protective. HTTK-Pop age-refinements were within 10-fold of the USEPA PBPK PODs. CONCLUSIONS: CompTox tools were used to identify assay targets in the MOA and identify potential molecular initiating targets in the adverse outcome pathway for potential use in risk assessment.

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The sluggish kinetics of the oxygen evolution reaction (OER) limits the commercialization of oxygen electrochemistry, which plays a key role in renewable energy technologies such as fuel cells and electrolyzers. Herein, a facile and practical strategy is developed to successfully incorporate Ir single atoms into the lattice of transition metal oxides (TMOs). The chemical environment of Ir and its neighboring lattice oxygen is modulated, and the lattice oxygen provides lone-pair electrons and charge balance to stabilize Ir single atoms, resulting in the enhancement of both OER activity and durability. In particular, Ir0.08 Co2.92 O4 NWs exhibit an excellent mass activity of 1343.1 A g-1 and turnover frequency (TOF) of 0.04 s-1 at overpotentials of 300 mV. And this catalyst also displays significant stability in acid at 10 mA cm-2 over 100 h. Overall water splitting using Pt/C as the hydrogen evolution reaction catalyst and Ir0.08 Co2.92 O4 NWs as the OER catalyst takes only a cell voltage of 1.494 V to achieve 10 mA cm-2 with a perfect stability. This work demonstrates a simple approach to produce highly active and acid-stable transition metal oxides electrocatalysts with trace Ir.

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Liquid phase transmission electron microscopy (TEM) provides a useful means to study a wide range of dynamics in solution with near-atomic spatial resolution and sub-microsecond temporal resolution. However, it is still a challenge to control the chemical environment (such as the flow of liquid, flow rate, and the liquid composition) in a liquid cell, and evaluate its effect on the various dynamic phenomena. In this work, we have systematically demonstrated the flow performance of anin situliquid TEM system, which is based on 'on-chip flow' driven by external pressure pumps. We studied the effects of different chemical environments in the liquid cell as well as the electrochemical potential on the deposition and dissolution behavior of Cu crystals. The results show that uniform Cu deposition can be obtained at a higher liquid flow rate (1.38µl min-1), while at a lower liquid flow rate (0.1µl min-1), the growth of Cu dendrites was observed. Dendrite formation could be further promoted byin situaddition of foreign ions, such as phosphates. The generality of this technique was confirmed by studying Zn electrodeposition. Our direct observations not only provide new insights into understanding the nucleation and growth but also give guidelines for the design and synthesis of desired nanostructures for specific applications. Finally, the capability of controlling the chemical environment adds another dimension to the existing liquid phase TEM technique, extending the possibilities to study a wide range of dynamic phenomena in liquid media.

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Type 2 diabetes is one of the major chronic diseases accounting for a substantial proportion of disease burden in Western countries. The majority of the burden of type 2 diabetes is attributed to environmental risks and modifiable risk factors such as lifestyle. The environment we live in, and changes to it, can thus contribute substantially to the prevention of type 2 diabetes at a population level. The 'exposome' represents the (measurable) totality of environmental, i.e. nongenetic, drivers of health and disease. The external exposome comprises aspects of the built environment, the social environment, the physico-chemical environment and the lifestyle/food environment. The internal exposome comprises measurements at the epigenetic, transcript, proteome, microbiome or metabolome level to study either the exposures directly, the imprints these exposures leave in the biological system, the potential of the body to combat environmental insults and/or the biology itself. In this review, we describe the evidence for environmental risk factors of type 2 diabetes, focusing on both the general external exposome and imprints of this on the internal exposome. Studies provided established associations of air pollution, residential noise and area-level socioeconomic deprivation with an increased risk of type 2 diabetes, while neighbourhood walkability and green space are consistently associated with a reduced risk of type 2 diabetes. There is little or inconsistent evidence on the contribution of the food environment, other aspects of the social environment and outdoor temperature. These environmental factors are thought to affect type 2 diabetes risk mainly through mechanisms incorporating lifestyle factors such as physical activity or diet, the microbiome, inflammation or chronic stress. To further assess causality of these associations, future studies should focus on investigating the longitudinal effects of our environment (and changes to it) in relation to type 2 diabetes risk and whether these associations are explained by these proposed mechanisms.

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Environment-friendly Tin (Sn)-based perovskite solar cells (PSCs) have lately made significant development, showing tremendous promise in addressing the hazardous problems associated with Pb-based PSCs. However, even in N2 atmospheres, the thermodynamic stability of Sn-based perovskite films and long-term stability of Sn-based PSCs are demonstrated to be poor due to the presence of interfacial defect trap states. Here, we demonstrate the post-treatment of Sn-based perovskite films with ethylenediamine formate (EDAFa2) ion salt, serving as a bi-functional interface layer to in situ passivate the interfacial defect and improve the stability of Sn2+ by creating a thermodynamic chemical environment pathway. Moreover, the presence of EDAFa2 is shown to promote the interfacial energy level alignment, which is beneficial for the charge extraction at the interface. As a result, PSC devices with a bi-functional interface achieve a champion power conversion efficiency (PCE) as high as 9.40% and enhanced stability, retaining ∼95% of the original PCE stored in a N2 environment after ∼1960 h without encapsulation. This work highlights the significant role of an interfacial design in efficient and stable Sn-based PSCs.

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Calcium silicate hydrates are members of a large family of minerals with layered structures containing pendant CaOH and SiOH groups that interact with confined water molecules. To rationalize the impact of the local chemical environment on the dynamics of water, SiOH- and CaOH-rich model nanocrystals were synthesized by using the continuous supercritical hydrothermal method and then systematically studied by a combination of spectroscopic techniques. In our comprehensive analysis, the ultrafast relaxation dynamics of hanging hydroxy groups can be univocally assigned to CaOH or SiOH environments, and the local chemical environment largely affects the H-bond network of the solvation water. Interestingly, the ordered "ice-like" solvation water found in the SiOH-rich environments is converted to a disordered "liquid-like" distribution in the CaOH-rich environment. This refined picture of the dynamics of confined water and hydroxy groups in calcium silicate hydrates can also be applied to other water-containing materials, with a significant impact in many fields of materials science.

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OBJECTIVES: This study determined the effects of self-adhesive resin coatings on viscoelastic properties of highly viscous glass ionomer cements (HVGICs) using dynamic mechanical analysis. MATERIALS AND METHODS: The HVGICs evaluated were Zirconomer [ZR] (Shofu), Equia Forte [EQ] (GC) and Riva [RV] (SDI). Sixty specimens (12mm x 2mm x 2mm) of each material were fabricated using customized Teflon molds. After initial set, the specimens were removed from their molds, finished, measured and randomly divided into 3 groups of 20. Half the specimens in each group were left uncoated while the remaining half was covered with the respective manufacturers' resin coating. The specimens were subsequently conditioned in distilled water, artificial saliva or citric acid at 37°C for 7 days. The uncoated and coated specimens (n=10) were then subjected to dynamic mechanical testing in flexure mode at 37°C with a frequency of 0.1 to 10Hz. Storage modulus, loss modulus and loss tangent data were subjected to normality testing and statistical analysis using one-way ANOVA/Scheffe's post-hoc test and Ttest at significance level p<0.05. RESULTS: Mean storage modulus ranged from 1.39 ± 0.36 to 10.80 ± 0.86 GPa while mean loss modulus varied from 0.13 ± 0.03 to 0.70 ± 0.14 GPa after conditioning in the different mediums. Values for loss tangent ranged from 39.4 ± 7.75 to 213.2 ± 20.11 (x10 -3 ). Significant differences in visco-elastic properties were observed between mediums and materials. When conditioned in distilled water and artificial saliva,storage modulus was significantly improved when ZR, EQ and RV were uncoated. Significantly higher values were, however, observed with resin coating when the materials were exposed to citric acid. CONCLUSION: The visco-elastic properties of HVGICs were influenced by both resin coating and chemical environment.

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Kesterite-based Cu2 ZnSn(S,Se)4 semiconductors are emerging as promising materials for low-cost, environment-benign, and high-efficiency thin-film photovoltaics. However, the current state-of-the-art Cu2 ZnSn(S,Se)4 devices suffer from cation-disordering defects and defect clusters, which generally result in severe potential fluctuation, low minority carrier lifetime, and ultimately unsatisfactory performance. Herein, critical growth conditions are reported for obtaining high-quality Cu2 ZnSnSe4 absorber layers with the formation of detrimental intrinsic defects largely suppressed. By controlling the oxidation states of cations and modifying the local chemical composition, the local chemical environment is essentially modified during the synthesis of kesterite phase, thereby effectively suppressing detrimental intrinsic defects and activating desirable shallow acceptor Cu vacancies. Consequently, a confirmed 12.5% efficiency is demonstrated with a high VOC of 491 mV, which is the new record efficiency of pure-selenide Cu2 ZnSnSe4 cells with lowest VOC deficit in the kesterite family by Eg /q-Voc. These encouraging results demonstrate an essential route to overcome the long-standing challenge of defect control in kesterite semiconductors, which may also be generally applicable to other multinary compound semiconductors.

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Recently synthetized iron complexes have achieved long-lived excited states and stabilities which are comparable, or even superior, to their ruthenium analogues, thus representing an eco-friendly and cheaper alternative to those materials based on rare metals. Most of computational tools which could help unravel the origin of this large efficiency rely on ab-initio methods which are not able, however, to capture the nanosecond time scale underlying these photophysical processes and the influence of their realistic environment. Therefore, it exists an urgent need of developing new low-cost, but still accurate enough, computational methodologies capable to deal with the steady-state and transient spectroscopy of transition metal complexes in solution. Following this idea, here we focus on the comparison between general-purpose transferable force-fields (FFs), directly available from existing databases, and specific quantum mechanical derived FFs (QMD-FFs), obtained in this work through the Joyce procedure. We have chosen a recently reported FeIII complex with nanosecond excited-state lifetime as a representative case. Our molecular dynamics (MD) simulations demonstrated that the QMD-FF nicely reproduces the structure and the dynamics of the complex and its chemical environment within the same precision as higher cost QM methods, whereas general-purpose FFs failed in this purpose. Although in this particular case the chemical environment plays a minor role on the photo physics of this system, these results highlight the potential of QMD-FFs to rationalize photophysical phenomena provided an accurate QM method to derive its parameters is chosen.

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