Related papers: ABO3 Perovskites' Formability Prediction and Cryst…
Tuning the work functions of materials is of practical interest for maximizing the performance of microelectronic and (photo)electrochemical devices, as the efficiency of these systems depends on the ability to control electronic levels at…
Crystal structures are indispensable across various domains, from batteries to solar cells, and extensive research has been dedicated to predicting their properties based on their atomic configurations. However, prevailing Crystal Structure…
Visual observation of Cumulus Oocyte Complexes provides only limited information about its functional competence, whereas the molecular evaluations methods are cumbersome or costly. Image analysis of mammalian oocytes can provide attractive…
Identification of crystal structures is a crucial stage in the exploration of novel functional materials. This procedure is usually time-consuming and can be false-positive or false-negative. This necessitates a significant level of expert…
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…
Organic-inorganic hybrid perovskites (OIHPs) have attracted extensive research interest as a promising candidate for efficient and inexpensive solar cells. Transmission electron microscopy characterizations that can benefit the fundamental…
Perovskite solar cells (PSCs) have experienced a remarkable rise in power conversion efficiency (PCE) over the past 15 years, positioning them as a promising alternative or complement to silicon for large-scale photovoltaic deployment.…
Photocatalytic water splitting represents a very promising but at the same time very challenging contribution to a clean and renewable route to produce hydrogen fuel. Developing efficient and cost-effective photocatalysts for water…
We describe a first open-access database of experimentally investigated hybrid organic-inorganic materials with two-dimensional (2D) perovskite-like crystal structure. The database includes 515 compounds, containing 180 different organic…
Low dimensional hybrid organic-inorganic perovskites (HOIPs) represent a promising class of electronically active materials for both light absorption and emission. The design space of HOIPs is extremely large, since a diverse space of…
With the demand for renewable energy and efficient devices rapidly increasing, a need arises to find and optimize novel (nano)materials. This can be an extremely tedious process, often relying significantly on trial and error. Machine…
Machine learning (ML) has been extensively employed in planar perovskite photovoltaics to screen effective organic molecular additives, while encountering predictive biases for novel materials due to small datasets and reliance on…
Organic or inorganic (A) metal (M) halide (X) perovskites (AMX3) are semiconductor materials setting the basis for the development of highly efficient, low-cost and multijunction solar energy conversion devices. The best efficiencies…
Organic-inorganic metal halide perovskites have recently attracted increasing attention as highly efficient light harvesting materials for photovoltaic applications. However, the precise control of crystallization and morphology of…
The physical and chemical characteristics of cathodes used in batteries are derived from the lithium-ion phosphate cathodes crystalline arrangement, which is pivotal to the overall battery performance. Therefore, the correct prediction of…
Perovskite solar cells (PSCs) have rapidly emerged as a leading contender in next-generation photovoltaic technologies, owing to their exceptional power conversion efficiencies and advantageous material properties. Despite these advances,…
Methylammonium lead iodide (CH3NH3PbI3) perovskite solar cell has produced a remarkable breakthrough in the photovoltaic history of solar cell technology because of its outstanding device based performance as a light-harvesting…
In this study, we investigate the structural properties, chemical stability, and electronic, optical, and thermoelectric properties of $\mathrm{Sr_2PrSbO_6}$ using first-principles calculations based on Density Functional Theory (DFT). The…
In ABO3 perovskites, oxygen octahedron rotations are common structural distortions that can promote large ferroelectricity in BiFeO3 with an R3c structure [1], but suppress ferroelectricity in CaTiO3 with a Pbnm symmetry [2]. For many…
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)…