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The accuracy of molecular simulations is fundamentally limited by the interatomic potentials that govern atomic interactions. Traditional potential development, which relies heavily on ab initio calculations, frequently struggles to…
Discovering interpretable physical laws from high-dimensional data is a fundamental challenge in scientific research. Traditional methods, such as symbolic regression, often produce complex, unphysical formulas when searching a vast space…
The transition to sustainable energy has accelerated research into perovskite solar cells (PSCs) as promising candidates for next-generation photovoltaics. Despite their remarkable efficiencies, the commercialization of PSCs is hindered by…
Layered "mosaic" metal-halide perovskite materials display a wide-variety of microstructures that span the order-disorder spectrum and can be tuned via the composition of their constituent B-site octahedral species. Such materials are…
Ferroelectric perovskites have been ubiquitously applied in piezoelectric devices for decades, among which, eco-friendly lead-free (K,Na)NbO3-based materials have been recently demonstrated to be an excellent candidate for sustainable…
Liquid electrolytes are critical components of next-generation energy storage systems, enabling fast ion transport, minimizing interfacial resistance, and ensuring electrochemical stability for long-term battery performance. However,…
Machine learning (ML) can be used to construct surrogate models for the fast prediction of a property of interest. ML can thus be applied to chemical projects, where the usual experimentation or calculation techniques can take hours or days…
Lead-free halide double perovskites are promising stable and non-toxic alternatives to methylammonium lead iodide in the field of photovoltaics. In this context, the most commonly used double perovskite is Cs$_2$AgBiBr$_6$, due to its…
Combining density functional theory simulations and active learning of neural networks, we explore formation energies of oxygen vacancy layers, lattice parameters, and their correlations in infinite-layer versus perovskite oxides across the…
Two critical limitations of organic-inorganic lead halide perovskite materials for solar cells are their poor stability in humid environments and inclusion of toxic lead. In this study, high-throughput density functional theory (DFT)…
Hybrid peroskite solar cells are newly emergent high-performance photovoltaic devices, which suffer from disadvantages such as toxic elements, short-term stabilities, and so on. Searching for alternative perovskites with high photovoltaic…
The ability to reduce energy loss at semiconductor surfaces through passivation or surface field engineering has become an essential step in the manufacturing of efficient photovoltaic (PV) and optoelectronic devices. Similarly, surface…
In this perspective, we explore the insights into the device physics of perovskite solar cells gained from modeling and simulation of these devices. We discuss a range of factors that influence the modeling of perovskite solar cells,…
Tailoring the functional properties of advanced organic/inorganic heterogeonous devices to their intended technological applications requires knowledge and control of the microscopic structure inside the device. Atomistic quantum mechanical…
Accurate prediction of pure component physiochemical properties is crucial for process integration, multiscale modeling, and optimization. In this work, an enhanced framework for pure component property prediction by using explainable…
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.…
Models based on machine learning can enable accurate and fast molecular property predictions, which is of interest in drug discovery and material design. Various supervised machine learning models have demonstrated promising performance,…
Impedance spectroscopy (IS) is a relatively straightforward experimental technique that is commonly used to obtain information about the physical and chemical characteristics of photovoltaic devices. However, the non-standard physical…
We examine the optical properties of a system of nano and micro particles of varying size, shape, and material (including metals and dielectrics, and sub-wavelength and super-wavelength regimes). Training data is generated by numerically…
With the rapid advancement of photovoltaic science, there has been an increasing focus on the development of environment-friendly and structurally advanced perovskite solar cells (PSCs). In this context, this study investigates an…