Perovskite solar cells have received great attention because of their rapid progress in efficiency, with a present certified highest efficiency 23.3%. Achieving both high and thermal stability is one the biggest challenges currently limiting perovskite devices displaying at temperature frequently suffer from marked decrease efficiency. In this report, relationship between composition device examined. It revealed that Rb can suppress growth PbI2 even under -rich conditions decreasing Br ratio...

Organic-inorganic lead halide perovskites are promising materials for realization of low-cost and high-efficiency solar cells. Because the toxicity lead, Sn-based perovskite have been developed as alternatives to enable fabrication Pb-free However, cell performance cells (Sn-PSCs) remains poor because their large open-circuit voltage (VOC) loss. lower electron affinities than Pb-based materials, which result in larger conduction band offset (CBO) values at interface between a conventional...

The performances of ZnSnP2, CdSnP2, and Zn1-xCdxSnP2 alloys as solar cell photoabsorbers are assessed using photovoltaic conversion efficiency simulations in conjunction with first-principles calculations based on hybrid density functional theory. band gap decreases increasing Cd content x shows a small bowing. electronic structure optical absorption spectrum depend weakly the composition, aside from spectral threshold. is almost converged to Shockley–Queisser limit at photoabsorber...

Thermal stability of perovskite solar cells is crucial for their practical use. In this report, we show good 74% retention after a thermal stress test at 85 °C 350 h) with high efficiency (>18%) using Rb modified absorber layers. It posited that the mechanism improvement due to formation RbPbl3 which suppresses Pbl2 growth. This facile way improving promising realizing and stability.

Crystal structure design is important for the discovery of new highly functional materials because crystal strongly influences material properties. structures are composed space-filling polyhedra, which affect properties such as ionic conductivity and dielectric constant. However, most conventional methods prediction use random generation that do not take polyhedra into account, contributing to inefficiency development. In this work, we propose a method based on discrete geometric analysis...

Daylight‐driven photocatalysts have attracted much attention in the context of “green” technology. Although various active materials been reported and their applications are rapidly increasing, many discovered after enormous experimental efforts. Herein discovery a novel oxide photocatalyst, β‐SnMoO 4 , is demonstrated via rational search 3483 known hypothetical compounds with compositions structures over whole range SnO‐ M O q /2 ( : Ti, Zr, Hf = 4); V, Nb, Ta 5); Cr, Mo, W 6)) pseudobinary...

Sn-based perovskite solar cells have attracted much attention as the lead-free next generation of cells. However, their efficiency is still low (∼12%). One reason that carrier diffusion length perovskites shorter than Pb-based perovskites. In this study, we investigated effects electron transport layer (ETL) structure, using a porous niobium oxide (Nb2O5) ETL to create highly efficient cell. We quantified structure on extraction by time-resolved microwave conductivity (TRMC) measurements....

Crystal structure design is important for the discovery of new highly functional materials because crystal strongly influences material properties. structures are composed space-filling polyhedra, which affect properties such as ionic conductivity and dielectric constant. However, most conventional methods prediction use random generation that do not take polyhedra into account, contributing to inefficiency development. In this work, we propose a method based on discrete geometric analysis...

This research demonstrates that Ising machines can effectively solve optimal elemental configuration searches in crystals, with Au-Cu alloys serving as an example. The energy function is derived using the cluster expansion method form of a QUBO function, enabling efficient problem-solving via machines. Using third-generation Fujitsu's Digital Annealer, we have successfully obtained reasonable solutions for crystal structures consisting over <a:math...

Recently, organic-inorganic halide perovskites have received attention for applications in solar cells. Measurements of high-quality single crystals reveal lower defect densities and longer carrier lifetimes than those conventional thin films, which result improved electrical optical properties. However, crystal surfaces are sensitive to exposure ambient conditions, degrade under long-term storage air. The surface also shows differences from the bulk terms its electronic characteristics. For...

Organic–inorganic hybrid materials (OIHMs), such as methylammonium lead triiodide (MAPbI3), have a wide composition space because of the various potential combinations organic molecules and inorganic cages. However, for unknown OHIMs, it is difficult to predict what kind crystal structure will be stable without any experimental data. In this work, we report an efficient scheme predicting structures phase diagrams MA–Pb–I systems from first-principles calculations genetic algorithms. our...

Inverse temperature crystallization (ITC) growth of formamidinium tin iodide (FASnI3) is realized using γ-valerolactone (GVL) solvent, which possesses a low Gutmann acceptor number. The high-crystalline ITC-grown FASnI3 film was fabricated via dip-coating method featuring high-temperature substrate and precursor solution the GVL solvent. Transmittance measurements photoluminescence spectroscopy revealed presence narrow band gap in film, contrasting with conventional single crystal...

Abstract Stable or metastable crystal structures of assembled atoms can be predicted by finding the global local minima energy surface within a broad space atomic configurations. Generally, this requires repeated first-principles calculations, which is often impractical for large crystalline systems. Here, we present significant progress toward solving structure prediction problem: performed noniterative, single-shot screening using library virtually created with machine-learning predictor....

Stable or metastable crystal structures of assembled atoms can be predicted by finding the global local minima energy surface defined on space atomic configurations. Generally, this requires repeated first-principles calculations that are impractical for large systems, such as those containing more than 30 in unit cell. Here, we have made significant progress solving structure prediction problem with a simple but powerful machine-learning workflow; using surrogate calculations, performed...

This research demonstrates that Ising machines can effectively solve optimal elemental configuration searches in crystals, with Au-Cu alloys serving as an example. The energy function is derived using the cluster expansion method form of a QUBO function, enabling efficient problem-solving via machines. We have successfully obtained reasonable solutions for crystal structures consisting over 10,000 atoms. Notably, we also plausible optimization problems constrained solutions, such situations...

The crystal structure can be thought of as consisting space-filling polyhedra, which affect material properties such ionic conductivity and dielectric constant. However, most conventional methods prediction use random generation that do not take polyhedra into account, contributing to the inefficiency materials development. In this work, we propose a method based on discrete geometric analysis information. our method, shape connectivity polyhedron are represented dual periodic graph, is...

In the pursuit of advanced energy storage solutions, crystal structure ionic conductors plays a pivotal role in facilitating ion transport. The conventional structural design principle that compounds with body-centered cubic (BCC) anionic frameworks have high conductivity is well known. We extended by uncovering many Ag-ion are characterized tetrahedrally packed (TP) structures. Leveraging our findings, we virtually screened TP framework compounds, their intrinsic potential for superior...

Organic–inorganic hybrid materials (OIHMs) represented by methylammonium lead triiodide (MAPbI3) and formamidinium (FAPbI3), which are the absorption layer of perovskite solar cells, have attracted much attention. However, it is difficult to calculate properties OIHMs density functional theory (DFT) in terms computational cost because organic molecules rotate within inorganic framework at finite temperature. Here, using cubic MAPbI3 as an example, we demonstrate reduction for DFT combined...