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Finding better photovoltaic materials faster with AI

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Finding better photovoltaic materials faster with AI


Finding better photovoltaic materials faster with AI

by Robert Schreiber

Berlin, Germany (SPX) Jan 24, 2025






Researchers at the Karlsruhe Institute of Technology (KIT) and the Helmholtz Institute Erlangen-Nurnberg (HI ERN) have developed a novel AI-driven workflow that dramatically accelerates the discovery of high-efficiency materials for perovskite solar cells. By synthesizing and testing just 150 targeted molecules, the team achieved results that would typically require hundreds of thousands of experiments. “The workflow we have developed will open up new ways to quickly and economically discover high-performance materials for a wide range of applications,” said Professor Christoph Brabec of HI ERN. One of the newly identified materials enhanced the efficiency of a reference solar cell by approximately two percentage points, reaching 26.2 percent.

The research began with a database containing the structural formulas of about one million virtual molecules, each potentially synthesizable from commercially available compounds. From this pool, 13,000 molecules were randomly selected. KIT researchers applied advanced quantum mechanical methods to evaluate key properties such as energy levels, polarity, and molecular geometry.

Training AI with Data from 101 Molecules

Out of the 13,000 molecules, the team chose 101 with the most diverse properties for synthesis and testing at HI ERN’s robotic systems. These molecules were used to fabricate identical solar cells, enabling precise comparisons of their efficiency. “The ability to produce comparable samples through our highly automated synthesis platform was crucial to our strategy’s success,” Brabec explained.

The data obtained from these initial experiments were used to train an AI model. This model then identified 48 additional molecules for synthesis, focusing on those predicted to offer high efficiency or exhibit unique, unforeseen properties. “When the machine learning model is uncertain about a prediction, synthesizing and testing the molecule often leads to surprising results,” said Tenure-track Professor Pascal Friederich from KIT’s Institute of Nanotechnology.



The AI-guided workflow enabled the discovery of molecules capable of producing solar cells with above-average efficiencies, surpassing some of the most advanced materials currently in use. “We can’t be sure we’ve found the best molecule among a million, but we are certainly close to the optimum,” Friederich commented.

AI Versus Chemical Intuition

The researchers also gained valuable insights into the AI’s decision-making process. The AI identified chemical groups, such as amines, that are associated with high efficiency but had been overlooked by traditional chemical intuition. This capability underscores the potential of AI to uncover previously unrecognized opportunities in materials science.



The team believes their AI-driven strategy can be adapted for a wide range of applications beyond perovskite solar cells, including the optimization of entire device components. Their findings were achieved in collaboration with scientists from FAU Erlangen-Nurnberg, South Korea’s Ulsan National Institute of Science, and China’s Xiamen University and University of Electronic Science and Technology. The research was published in the journal Science.



Research Report:Inverse design of molecular hole-transporting semiconductors tailored for perovskite solar cells


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Advancing safer lithium energy storage

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Advancing safer lithium energy storage


Advancing safer lithium energy storage

by Erica Marchand

Paris, France (SPX) Feb 04, 2025






Charging our phones has become so routine that we rarely reflect on the breakthrough that made it possible. Rechargeable lithium-ion batteries, introduced commercially in the 1990s, propelled a technological revolution that earned their creators the 2019 Nobel Prize in Chemistry. This key innovation underpins the functionality of today’s smartphones, wireless headphones, and electric vehicles, making them both financially and environmentally practical.

As our devices grow more advanced, the demand for batteries that pack more power while remaining safe continues to rise. Yet engineering such power sources is far from simple. One promising design is the lithium metal battery, which could deliver more stored energy than standard battery types. Unfortunately, its potential is curtailed by a persistent issue: the emergence of tiny threads, or dendrites, that accumulate with each charge. When dendrites build up, they can form metallic connections that degrade battery functionality and pose a serious fire hazard. Until recently, researchers had limited approaches to probe and understand dendrite formation. In a new study led by Dr. Ayan Maity in the lab of Prof. Michal Leskes at the Weizmann Institute of Science’s Molecular Chemistry and Materials Science Department, scientists developed a novel method to identify the factors that spark dendrite growth, as well as to rapidly evaluate various battery components for improved safety and performance.



Rechargeable batteries function by allowing positively charged ions to migrate between the anode (negative electrode) and the cathode (positive electrode) through an electrolyte. Charging forces the ions back into the anode, counter to the usual flow in a typical chemical reaction, thus preparing the battery for another cycle of use. Lithium metal batteries take a different approach by employing a pure lithium metal anode, enabling higher energy storage. However, lithium metal is chemically reactive and quickly forms dendrites when it interacts with the electrolyte. Over time, enough dendrites can short-circuit the battery and raise the likelihood of combustion.



One way to avoid fire risks is to replace the volatile liquid electrolyte with a solid, nonflammable one, often comprising a polymer-ceramic composite. While altering the ratio of polymer to ceramic can influence dendrite growth, finding the ideal formulation remains a challenge for extending battery life.



To investigate, the team employed nuclear magnetic resonance (NMR) spectroscopy, a standard tool for pinpointing chemical structures, and tracked both dendrite formation and the chemical interplay within the electrolyte. “When we examined the dendrites in batteries with differing ratios of polymer and ceramic, we found a kind of ‘golden ratio’: Electrolytes that are composed of 40 percent ceramic had the longest lives,” Leskes explains. “When we went above 40 percent ceramic, we encountered structural and functional problems that impeded battery performance, while less than 40 percent led to reduced battery life.” Intriguingly, batteries with that optimal ratio displayed more dendrites overall, but those dendrites were effectively confined in a way that prevented destructive bridging.



These insights prompted a larger question: what halts the extension of the dendrites? The team hypothesized that a thin covering on the surface of dendrites, called the solid electrolyte interphase (SEI), might be crucial. This layer, formed when dendrites interact with the electrolyte, can affect how lithium ions travel through the battery, and it can also either prevent or accelerate the movement of harmful substances between electrodes. Both of these factors, in turn, can stifle or foster further dendrite development.



Probing the chemical composition of such thin SEI films is inherently difficult, since they measure only a few dozen nanometers thick. The researchers tackled this problem by enhancing the signals in their NMR data using dynamic nuclear polarization. This specialized technique leverages the strong spin of polarized lithium electrons, bolstering signals from the atomic nuclei in the SEI and exposing its chemical makeup. Through this refined lens, the researchers discovered precisely how lithium metal interacts with polymer or ceramic materials, revealing that certain SEI layers can simultaneously improve ion transport and block hazardous substances.



Their findings pave the way to design sturdier, safer, and more powerful batteries that will store greater energy for a longer duration with reduced environmental and economic costs. Such next-generation batteries could power larger devices without having to increase the physical size of the battery itself, while also extending the battery’s life cycle.



“One of the things I love most about this study is that, without a profound scientific understanding of fundamental physics, we would not have been able to understand what happens inside a battery. Our process was very typical of the work here at the Weizmann Institute. We started with a purely scientific question that had nothing to do with dendrites, and this led us to a study with practical applications that could improve everybody’s life,” Leskes says.



Research Report:Tracking dendrites and solid electrolyte interphase formation with dynamic nuclear polarization-NMR spectroscopy


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Role of barrier films in maintaining the stability of perovskite solar cells

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Role of barrier films in maintaining the stability of perovskite solar cells


Role of barrier films in maintaining the stability of perovskite solar cells

by Riko Seibo

Tokyo, Japan (SPX) Jan 31, 2025







Perovskite solar cells (PSCs) offer a promising advancement in renewable energy due to their high efficiency, lightweight, and flexible properties. However, their commercial viability is challenged by their vulnerability to environmental conditions, particularly heat and humidity.

To tackle this issue, a research team led by Professor Takashi Minemoto, a Fellow at the Ritsumeikan Advanced Research Academy, alongside Dr. Abdurashid Mavlonov from Ritsumeikan University’s Research Organization of Science and Technology and Dr. Akinobu Hayakawa from Sekisui Chemical Co., Ltd., conducted an in-depth study on the durability of PSC modules under harsh environmental conditions. Their research, published in Volume 286 of *Solar Energy* on January 15, 2025, was first made available online on December 17, 2024.



Discussing the study’s motivation, Prof. Minemoto stated, “Perovskite solar cells stand out as particularly promising due to their low-temperature wet-coating process and compatibility with flexible substrates, offering unique opportunities for the solar industry. However, the stability of perovskite is weak compared with conventional material, which can be improved by fabrication processes such as encapsulation with barrier films.”



For this research, the team analyzed the durability of flexible PSC modules made from methylammonium lead iodide (MAPbI3) and encapsulated them using polyethylene terephthalate (PET) substrates with barrier films of varying water vapor transmission rates (WVTR). These modules were subjected to a damp heat test at 85 C and 85% relative humidity to replicate long-term outdoor conditions.



After 2,000 hours of exposure, researchers measured photovoltaic (PV) performance and assessed module degradation using current-voltage characteristics, spectral reflectance, and electroluminescence imaging. The findings confirmed that high humidity caused the MAPbI3 layer to break down into lead iodide, obstructing charge transport and significantly reducing the efficiency of the PSC modules.



Moreover, the study demonstrated the critical role of barrier films in maintaining module stability. Notably, the module with the lowest WVTR barrier retained 84% of its initial power conversion efficiency, whereas modules with higher WVTR deteriorated rapidly, ceasing to function after just 1,000 hours.



“Our study is the first to report the durability of encapsulated flexible MAPbI3-based PSC modules. When considering solar energy applications for walls and rooftops with weight limits or for mobile platforms, flexible PSCs are a great alternative to the traditional silicon panels. Insights from our study could help industries optimize these modules for highly stable and durable constructs,” explained Prof. Minemoto.



This research underscores the essential role of barrier films in ensuring the long-term viability of flexible PSC modules, which could reshape the photovoltaic industry. By enabling energy generation in a variety of locations, these advancements help alleviate pressure on power grids. Additionally, enhancing the durability of PSCs expands their usability across different environments, further accelerating the global transition to cleaner and more sustainable energy solutions.



Research Report:Perovskite solar cell modules: Understanding the device degradation via damp heat testing


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Enhancing Durability and Efficiency in Tin-based Perovskite Solar Cells

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Enhancing Durability and Efficiency in Tin-based Perovskite Solar Cells


Enhancing Durability and Efficiency in Tin-based Perovskite Solar Cells

by Riko Seibo

Tokyo, Japan (SPX) Jan 30, 2025







Tin-based perovskite solar cells are being hailed as a promising alternative for next-generation solar energy solutions due to their high efficiency, flexibility, and the potential for low-cost printing. However, replacing lead with tin to avoid environmental issues linked to lead toxicity presents its own challenges. Tin’s propensity to oxidize quickly results in reduced performance and durability compared to lead-based counterparts.

Researchers have developed a method to enhance the stability of tin-based perovskite by incorporating large organic cations into the perovskite structure. This results in a unique two-dimensional layered configuration known as Ruddlesden-Popper (RP) tin-based perovskites. Despite its potential, the precise internal structure and the mechanism through which this configuration improves performance have remained unclear.



In this study, researchers employed electron spin resonance (ESR) to analyze the internal behavior of the RP perovskite solar cell during operation at a microscopic level. Their findings revealed two key insights about the interaction of the materials under different conditions.



First, when the RP perovskite solar cell was not exposed to light, the holes in the hole transport layer diffused into the RP perovskite. This movement created an energy barrier at the interface between the hole transport layer and the RP tin perovskite, preventing electron backflow and leading to better performance.



Second, when exposed to sunlight, the high-energy electrons produced by short-wavelength light (such as ultraviolet rays) moved from the RP tin perovskite to the hole transport layer. This transfer further elevated the energy barrier, thereby enhancing the device’s efficiency.



Understanding the mechanisms behind these performance improvements is crucial for developing tin-based perovskite solar cells with greater efficiency and longer lifespans. These findings could provide important insights for future advancements in the field of solar energy.



Research Report:Operando spin observation elucidating performance-improvement mechanisms during operation of Ruddlesden-Popper Sn-based perovskite solar cells


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