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Perovskite photovoltaics (PVs) have attracted attention because of their excellent power conversion efficiency (PCE). Critical issues related to large area PV performance, reliability and lifetime need to be addressed. Here, we show that…
Photocurrent matching in conventional monolithic tandem solar cells is achieved by choosing semiconductors with complementary absorption spectra and by carefully adjusting the optical properties of the complete top and bottom stacks.…
Metal-halide perovskites (MHPs) have exciting optoelectronic properties and are under investigation for various applications, such as photovoltaics, light-emitting diodes, and lasers. An essential step towards exploiting the full potential…
Artificial Intelligence (AI) in materials science is driving significant advancements in the discovery of advanced materials for energy applications. The recent GNoME protocol identifies over 380,000 novel stable crystals. From this, we…
The stability of perovskite solar cells is closely related to the defects in perovskite crystals, and there are a large number of crystal defects in the perovskite thin films prepared by the solution method, which is not conducive to the…
We present Crystalyse, an open, provenance-enforced scientific agent for computational materials design of inorganic crystals that orchestrates tools for compositional screening, crystal structure generation, and machine-learning…
Halide perovskites exhibit unpredictable properties in response to environmental stressors, due to several composition-dependent degradation mechanisms. In this work, we apply data visualization and machine learning (ML) techniques to…
One of the main challenges for perovskite solar cells (PSC) is their stability, due to environment-induced perovskite decomposition. The resulting decomposition compounds are mobile and may, therefore, react with charge carrier extraction…
Novel halide perovskites with improved stability and optoelectronic properties can be designed via composition engineering at cation and/or anion sites. Data-driven methods, especially high-throughput first principles computations and…
One of the most viable renewable energies is solar power because of its versatility, reliability, and abundance. In the market, a majority of the solar panels are made from silicon wafers. These solar panels have an efficiency of 26.4…
The buried interface between the electron transport layer and the perovskite layer suffers from severe interface defects and imperfect energy level alignment. To address this issue, this study employs a multifunctional organic molecule,…
Organic-inorganic halide perovskites present a number of challenges for first-principles atomistic materials modelling. These `plastic crystals' feature dynamic processes across multiple length-scales and time-scales, which include: (i)…
Quasi-2D metal halide perovskites have emerged as a promising material for photodetection due to excellent optoelectronic properties, simple synthesis, and robust stability. Albeit, developing high-performance photodetectors based on…
Perovskite stability is of the core importance and difficulty in current research and application of perovskite solar cells. Nevertheless, over the past century, the formability and stability of perovskite still relied on simplified factor…
The convergence of artificial intelligence and materials science presents a transformative opportunity, but achieving true acceleration in discovery requires moving beyond task-isolated, fine-tuned models toward agentic systems that plan,…
One of the critical challenges in enhancing the performance of perovskite solar cells is reducing the density of trap states in the light-absorbing perovskite layer. These trap states lead to increased charge carrier recombination, thus…
Organic molecular crystals are appealing for next-generation optoelectronic applications, most notably due to their multiexciton generation process that can increase the efficiency of photovoltaic devices. However, a general understanding…
Organometallic halide perovskites have garnered considerable attention in recent times due to their promising optoelectronic attributes, particularly within the realm of solar photovoltaics (PV). How perovskite films form is of utmost…
Perovskite Solar Cells (PSCs) have garnered global research interest owing to their superior photovoltaic (PV) performance. The future of photovoltaic technology lies in PSCs since they can produce power with performance on par with the…
High-performance semiconductor optoelectronics such as perovskites have high-dimensional and vast composition spaces that govern the performance properties of the material. To cost-effectively search these composition spaces, we utilize a…