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Molecular dynamics is a valuable tool to probe biological processes at the atomistic level - a resolution often elusive to experiments. However, the credibility of molecular models is limited by the accuracy of the underlying force field,…
Current-voltage measurements are a standard testing protocol to determine the efficiency of any solar cell. However, perovskite solar cells display significant kinetic phenomena that modify the performance at several time scales, due to…
Organo-lead halide perovskite materials have opened up a great opportunity to develop high performance photodetectors because of their superior optoelectronic properties. The main issue with perovskite-only photodetector is severe carrier…
Ionic migration has been proposed as a possible cause of photovoltaic current-voltage hysteresis in hybrid perovskite solar cells. However, a major objection to this hypothesis is that hysteresis can be reduced by changing the interfacial…
The inverse design of tailored organic molecules for specific optoelectronic devices of high complexity holds an enormous potential, but has not yet been realized1,2. The complexity and literally infinite diversity of conjugated molecular…
Hybrid organic-inorganic halide perovskites with the prototype material of CH$_{3}$NH$_{3}$PbI$_{3}$ have recently attracted intense interest as low-cost and high-performance photovoltaic absorbers. Despite the high power conversion…
The estimation of poroelastic material parameters based on ultrasound measurements is considered. The acoustical characterisation of poroelastic materials based on various measurements is typically carried out by minimising a cost…
Metal halide perovskite solar cells have gained widespread attention due to their high efficiency and high defect tolerance. The absorbing perovskite layer is as a mixed electron-ion conductor that supports high rates of ion and charge…
The material class of hybrid organic-inorganic perovskites has risen rapidly from a virtually unknown material in photovoltaic applications a short 7 years ago into a ~20% efficient thin-film solar cell material. As promising as this class…
Particle-in-cell simulations are among the most essential tools for the modeling and optimization of laser-plasma accelerators, since they reproduce the physics from first principles. However, the high computational cost associated with…
We introduce Bayesian optimization, a technique developed for optimizing time-consuming engineering simulations and for fitting machine learning models on large datasets. Bayesian optimization guides the choice of experiments during…
Demonstration of high-efficiency large area cells with excellent stability is an important requirement towards commercialization of perovskite solar cells (PSC). With reports of high-quality perovskite grains, it is evident that the…
Perovskite materials are highly promising for a range of optoelectronic applications including energy conversion technologies, owing to their high charge-carrier mobilities, adaptability of bandgap tuning, and exceptional light-harvesting…
Owing to the energy shortages and various severe adverse effects of traditional fossil fuel power generation mechanisms, photovoltaic and thermoelectric materials are considered as the potential candidates for building non-traditional,…
Ever since modeling has become a mature part of proton exchange membrane fuel cell (PEMFC) research and development, it has been plagued by significant uncertainty lying in the detailed knowledge of material properties required.…
The establishment of a rigorous theory on thermodynamics of light management in photovoltaics that accommodates various loss mechanisms as well as wave-optical effects in the absorption and reemission of light is at stake in this…
Here, we report a comprehensive modeling framework to unravel the efficiency roll-off in Perovskite light emitting diodes (PeLEDs). Our model self-consistently accounts for a positive feedback mechanism which involves diverse phenomena like…
Metal halide perovskites (MHPs) are nowadays one of the most studied semiconductors due to their exceptional performance as active layers in solar cells. Although MHPs are excellent solid-state semiconductors, they are also ionic compounds,…
Ionic migration in organo-halide perovskites plays an important role in operation of perovskite based solar cells and light emitting diodes. Despite the ionic migration being a reversible process, it often leads to worsening of perovskite…
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)…