Related papers: Molecular simulations of Perovskites CsXI3 (X = Pb…
Pb-based perovskites are considered to be the most efficient materials for energy harvest. However, real-time application is limited because of their toxicity. As a result, lead-free perovskites that offer similar advantages are potential…
Machine-learned interatomic potentials (MLIPs) show promise in accurately describing the physical properties of materials, but there is a need for a higher throughput method of validation. Here, we demonstrate using that MLIPs and molecular…
Metal halide perovskites (MHPs) have shown an incredible rise in efficiency, reaching as high as 25.7%, which now competes with traditional photovoltaic technologies. Herein, we excluded CsX and RbX, the most commonly used cations to…
Metal halide perovskite-based semi-conducting hetero-structures have emerged as promising electronics for solar cells, light-emitting diodes, detectors, and photo-catalysts. Perovskites' efficiency, electronic properties and their long-term…
We use solid-state methods to synthesize single crystals of perovskite-phase cesium lead iodide (${\gamma}$-CsPbI3) that are kinetically stable at room temperature. Single crystal X-ray diffraction characterization shows that the compound…
CsSnI3 is a promising eco-friendly solution for energy harvesting technologies. It exists at room temperature in either a black perovskite polymorph or a yellow 1D double-chain, which irreversibly deteriorates in the air. In this work, we…
Perovskite photovoltaics (PV) have achieved rapid development in the past decade in terms of power conversion efficiency of small-area lab-scale devices; however, successful commercialization still requires further development of low-cost,…
Perovskite Quantum Dots (PQDs) have a promising future for several applications due to their unique properties. This study investigates the effectiveness of Machine Learning (ML) in predicting the size, absorbance (1S abs) and…
Metal halide perovskites are promising materials for optoelectronic applications owing to their outstanding optical and electronic properties. Among them, all-inorganic perovskites such as CsPbBr$_3$ offer superior thermal and chemical…
Perovskite solar cells (PSCs) are attracting great attention as the most promising candidate for the next generation solar cells. This is due to their low cost and high power conversion efficiency in spite of their relatively short period…
Recently, replacing or mixing organic molecules in the hybrid halide perovskites with the inorganic Cs or Rb cations has been reported to increase the material stability with the comparable solar cell performance. In this work, we…
The investigation of emerging non-toxic perovskite materials has been undertaken to advance the fabrication of environmentally sustainable lead-free perovskite solar cells. This study introduces a machine learning methodology aimed at…
Halide perovskites are highly promising light-harvesting materials with strong ionic character, enabling in principle the combination of a solar cell and a Li-ion battery in one integrated photo-battery device. Here, we investigate Li ions…
Metal halide perovskite solar cells have achieved dramatic improvements in their power conversion efficiency in the recent past. Since compositional engineering plays an important role in optimizing material properties, we investigate the…
Phase transitions in metal halide perovskites triggered by external provocations produce significantly different material properties, providing a prodigious opportunity for a comprehensive applications. In the present study, the first…
A central pursuit in theoretical chemistry is the accurate simulation of photochemical reactions, which are governed by nonadiabatic transitions through conical intersections. Machine learning has emerged as a transformative tool for…
As with many parts of the natural sciences, machine learning interatomic potentials (MLIPs) are revolutionizing the modeling of molecular crystals. However, challenges remain for the accurate and efficient calculation of sublimation…
To date, inorganic halide perovskite nanocrystals show promising contributions in emerging luminescent materials due to their high tolerance to defects. In particular, the development of cesium lead iodide (CsPbI3) has shown its efficiency…
Quantum technologic and spintronic applications require reliable semiconducting materials that enable a significant, long-living spin polarization of electronic excitations and offer the ability to manipulate it optically in an external…
We assess the accuracy of six universal machine-learned interatomic potentials (MLIPs) for predicting the temperature and pressure response of materials by molecular dynamics simulations. Accuracy is evaluated across 13 diverse materials…