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Stanene is a single layer of tin atoms which has been discovered as an emerging material for quantum spin Hall related applications. In this paper, we present an accurate tight-binding model for single layer stanene near the Fermi level. We parameterized the onsite and hopping energies for the nearest, second nearest, and third nearest neighbor tight-binding method, both without and with spin orbital coupling. We derived the analytical solution for the Γ → and K → points and numerically investigated the buckling effect on the material electronic properties. In these points of the reciprocal space, we also discuss a corresponding k → ⋅ p → description, obtaining the value of the k → ⋅ p → parameters both analytically from the tight-binding ones, and numerically, fitting the ab-initio dispersion relations. Our models provide a foundation for large scale atomistic device transport calculations.

Perovskite solar cells with an inverted architecture provide a key pathway for commercializing this emerging photovoltaic technology because of the better power conversion efficiency and operational stability compared with the normal device structure. Specifically, power conversion efficiencies of the inverted perovskite solar cells have exceeded 25% owing to the development of improved self-assembled molecules 1 – 5 and passivation strategies 6 – 8 . However, poor wettability and agglomeration of self-assembled molecules 9 – 12 cause interfacial losses, impeding further improvement in the power conversion efficiency and stability. Here we report a molecular hybrid at the buried interface in inverted perovskite solar cells that co-assembled the popular self-assembled molecule [4-(3,6-dimethyl-9 H -carbazol-9-yl)butyl]phosphonic acid (Me-4PACz) with the multiple aromatic carboxylic acid 4,4′,4″-nitrilotribenzoic acid (NA) to improve the heterojunction interface. The molecular hybrid of Me-4PACz with NA could substantially improve the interfacial characteristics. The resulting inverted perovskite solar cells demonstrated a record certified steady-state efficiency of 26.54%. Crucially, this strategy aligns seamlessly with large-scale manufacturing, achieving one of the highest certified power conversion efficiencies for inverted mini-modules at 22.74% (aperture area 11.1 cm 2 ). Our device also maintained 96.1% of its initial power conversion efficiency after more than 2,400 h of 1-sun operation in ambient air. High efficiency in perovskite solar cells is achieved by using a molecular hybrid of a self-assembled monolayer with nitrilotribenzoic acid.

Perovskite solar cells with the formula FA 1− x Cs x PbI 3 , where FA is formamidinium, provide an attractive option for integrating high efficiency, durable stability and compatibility with scaled-up fabrication. Despite the incorporation of Cs cations, which could potentially enable a perfect perovskite lattice 1 , 2 , the compositional inhomogeneity caused by A-site cation segregation is likely to be detrimental to the photovoltaic performance of the solar cells 3 , 4 . Here we visualized the out-of-plane compositional inhomogeneity along the vertical direction across perovskite films and identified the underlying reasons for the inhomogeneity and its potential impact for devices. We devised a strategy using 1-(phenylsulfonyl)pyrrole to homogenize the distribution of cation composition in perovskite films. The resultant p–i–n devices yielded a certified steady-state photon-to-electron conversion efficiency of 25.2% and durable stability. We added out-of-plane cations to homogenize the distribution of cations in perovskite films, resulting in a solar cell with improved efficiency and stability.

The intensity of the heaviest extreme precipitation events is known to increase with global warming. How often such events occur in a warmer world is however less well established, and the combined effect of changes in frequency and intensity on the total amount of rain falling as extreme precipitation is much less explored, in spite of potentially large societal impacts. Here, we employ observations and climate model simulations to document strong increases in the frequencies of extreme precipitation events occurring on decadal timescales. Based on observations we find that the total precipitation from these intense events almost doubles per degree of warming, mainly due to changes in frequency, while the intensity changes are relatively weak, in accordance to previous studies. This shift towards stronger total precipitation from extreme events is seen in observations and climate models, and increases with the strength – and hence the rareness – of the event. Based on these results, we project that if historical trends continue, the most intense precipitation events observed today are likely to almost double in occurrence for each degree of further global warming. Changes to extreme precipitation of this magnitude are dramatically stronger than the more widely communicated changes to global mean precipitation.

The vast majority of commodity plastics do not degrade and therefore they permanently pollute the environment. At present, less than 20% of post-consumer plastic waste in developed countries is recycled, predominately for energy recovery or repurposing as lower-value materials by mechanical recycling. Chemical recycling offers an opportunity to revert plastics back to monomers for repolymerization to virgin materials without altering the properties of the material or the economic value of the polymer. For plastic waste that is either cost prohibitive or infeasible to mechanically or chemically recycle, the nascent field of chemical upcycling promises to use chemical or engineering approaches to place plastic waste at the beginning of a new value chain. Here state-of-the-art methods are highlighted for upcycling plastic waste into value-added performance materials, fine chemicals and specialty polymers. By identifying common conceptual approaches, we critically discuss how the advantages and challenges of each approach contribute to the goal of realizing a sustainable plastics economy. Methods for the transformation of plastics into materials with value, known as plastic waste upcycling, are outlined, and their advantages and challenges in terms of a sustainable plastics economy are discussed.

Interest in two-dimensional (2D) van der Waals materials has grown rapidly across multiple scientific and engineering disciplines in recent years. However, ferroelectricity, the presence of a spontaneous electric polarization, which is important in many practical applications, has rarely been reported in such materials so far. Here we employ first-principles calculations to discover a branch of the 2D materials family, based on In 2 Se 3 and other III 2 -VI 3 van der Waals materials, that exhibits room-temperature ferroelectricity with reversible spontaneous electric polarization in both out-of-plane and in-plane orientations. The device potential of these 2D ferroelectric materials is further demonstrated using the examples of van der Waals heterostructures of In 2 Se 3 /graphene, exhibiting a tunable Schottky barrier, and In 2 Se 3 /WSe 2 , showing a significant band gap reduction in the combined system. These findings promise to substantially broaden the tunability of van der Waals heterostructures for a wide range of applications. The development of devices based on 2D materials beyond graphene benefits from identifying compounds with diverse functional properties. Here, the authors predict computationally that 2D In 2 Se 3 and related materials are room temperature ferroelectrics with both in- and out-of-plane polarization.

The nanoscale fibrillar morphology, featuring long-range structural order, provides abundant interfaces for efficient exciton dissociation and high-quality pathways for effective charge transport, is a promising morphology for high performance organic solar cells. Here, we synthesize a thiophene terminated non-fullerene acceptor, L8-ThCl, to induce the fibrillization of both polymer donor and host acceptor, that surpasses the 20% efficiency milestone of organic solar cells. After adding L8-ThCl, the original weak and less continuous nanofibrils of polymer donors, i.e. PM6 or D18, are well enlarged and refined, whilst the host acceptor L8-BO also assembles into nanofibrils with enhanced structural order. By adapting the layer-by-layer deposition method, the enhanced structural order can be retained to significantly boost the power conversion efficiency, with specific values of 19.4% and 20.1% for the PM6:L8-ThCl/L8-BO:L8-ThCl and D18:L8-ThCl/L8-BO:L8-ThCl devices, with the latter being certified 20.0%, which is the highest certified efficiency reported so far for single-junction organic solar cells. The nanoscale fibrillar morphology of the photoactive layer is critical to improve performance of organic solar cells. Here, the authors incorporate thiophene terminal groups in the non-fullerene acceptor, realizing nanofibrils with enhanced structural order and certified device efficiency of 20%.

Subnanometric metal clusters usually have unique electronic structures and may display electrocatalytic performance distinctive from single atoms (SAs) and larger nanoparticles (NPs). However, the electrocatalytic performance of clusters, especially the size-activity relationship at the sub-nanoscale, is largely unexplored. Here, we synthesize a series of Ru nanocrystals from single atoms, subnanometric clusters to larger nanoparticles, aiming at investigating the size-dependent activity of hydrogen evolution in alkaline media. It is found that the d band center of Ru downshifts in a nearly linear relationship with the increase of diameter, and the subnanometric Ru clusters with d band center closer to Femi level display a stronger water dissociation ability and thus superior hydrogen evolution activity than SAs and larger nanoparticles. Benefiting from the high metal utilization and strong water dissociation ability, the Ru clusters manifest an ultrahigh turnover frequency of 43.3 s −1 at the overpotential of 100 mV, 36.1-fold larger than the commercial Pt/C. Metal nanocluster properties undergo drastic activity alterations with slight size variations, although in-depth examinations of such changes are challenging to perform. Here, authors demonstrate Ru cluster size governs the d-band center position and electrocatalytic activity for H 2 evolution.

Predicting the structure of interacting protein chains is a fundamental step towards understanding protein function. Unfortunately, no computational method can produce accurate structures of protein complexes. AlphaFold2, has shown unprecedented levels of accuracy in modelling single chain protein structures. Here, we apply AlphaFold2 for the prediction of heterodimeric protein complexes. We find that the AlphaFold2 protocol together with optimised multiple sequence alignments, generate models with acceptable quality (DockQ ≥ 0.23) for 63% of the dimers. From the predicted interfaces we create a simple function to predict the DockQ score which distinguishes acceptable from incorrect models as well as interacting from non-interacting proteins with state-of-art accuracy. We find that, using the predicted DockQ scores, we can identify 51% of all interacting pairs at 1% FPR. Predicting the structure of protein complexes is extremely difficult. Here, authors apply AlphaFold2 with optimized multiple sequence alignments to model complexes of interacting proteins, enabling prediction of both if and how proteins interact with state-of-art accuracy.

Achieving both high efficiency and long-term stability is the key to the commercialization of perovskite solar cells (PSCs) 1 , 2 . However, the diversity of perovskite (ABX 3 ) compositions and phases makes it challenging to fabricate high-quality films 3 – 5 . Perovskite formation relies on the reaction between AX and BX 2 , whereas most conventional methods for film-growth regulation are based solely on the interaction with the BX 2 component. Herein, we demonstrate an alternative approach to modulate reaction kinetics by anion–π interaction between AX and hexafluorobenzene (HFB). Notably, these two approaches are independent but work together to establish ‘dual-site regulation’, which achieves a delicate control over the reaction between AX and BX 2 without unwanted intermediates. The resultant formamidinium lead halides (FAPbI 3 ) films exhibit fewer defects, redshifted absorption and high phase purity without detectable nanoscale δ phase. Consequently, we achieved PSCs with power conversion efficiency (PCE) up to 26.07% for a 0.08-cm 2 device (25.8% certified) and 24.63% for a 1-cm 2 device. The device also kept 94% of its initial PCE after maximum power point (MPP) tracking for 1,258 h under full-spectrum AM 1.5 G sunlight at 50 ± 5 °C. This method expands the range of chemical interactions that occur in perovskite precursors by exploring anion–π interactions and highlights the importance of the AX component as a new and effective working site to improved photovoltaic devices with high quality and phase purity. The use of anion–π interactions during perovskite film formation is shown to give better quality perovskite layers with high phase purity, leading to improved photovoltaic devices with high power conversion efficiency.