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Advanced Computational Methods for the Prediction of Materials and Materials’ Properties for Applications in Energy Conversion and Storage

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Meeting the ever-increasing demand of energy is a persisting challenge of our society. The goal of research in this field is to develop new materials and processes and, also, to engineer existing materials to increase their efficiency, without compromising their stability, lifetime and other properties. For ...

Meeting the ever-increasing demand of energy is a persisting challenge of our society. The goal of research in this field is to develop new materials and processes and, also, to engineer existing materials to increase their efficiency, without compromising their stability, lifetime and other properties. For example, third generation solar cells promise to deliver power conversion efficiencies higher than those achievable by existing solutions at a lower cost. However, as of now, emerging third generation implementations fail to provide the stability achieved by commercialized solar cells. In energy storage, especially in batteries, the main challenge is to increase the energy density. Hence, there is a significant effort to develop batteries that go beyond traditional Li-ion batteries, including Li-air and Li-sulfur batteries that would offer exceptionally high energy densities. Another existing research direction is to increase the energy density and stability of batteries in high voltage applications, for example, in electric vehicles.

A common denominator in all these efforts is that material complexities and the number of available chemical processes increase over time making the prediction of new materials and functionalities a daunting task. Computational studies are particularly well suited to advance this field and address the above challenges: atomistic computational studies (especially those based on density functional theory (DFT)) have reached the level of maturity that is necessary to reveal the complex interplay between the different degrees of freedom of the system. Therefore, computational studies are nowadays frequently used not only to assist experimental studies but also to predict new processes and materials or materials properties which can be later experimentally scrutinized. Nevertheless, there are still several challenges. For example, for solar cell applications, the simulated quantum dots are usually much smaller than those synthesized experimentally due to the high computational cost of DFT. In batteries, the cathode is frequently a strongly correlated oxide where standard DFT approximations have difficulties and thus predicting even just the structural properties of multi-component cathodes is considered a difficult task. Finally, there is still no established framework to compute electronic transport properties of heterogeneous matter which is a process relevant for all materials in energy conversion and storage.

To address the broad spectrum of scientific challenges that are involved in understanding and improving the design of novel heterogeneous, nanostructured materials for solar cell and battery applications, we are welcoming investigators from all related fields to contribute their original research and review works to this Research Topic. Although the focus of this Topic is on theoretical and computational studies, we also welcome experimental contributions if those highlight the need of new computational techniques/approaches.

In particular, contributions in the following topics are welcome but are not limited to:

• New theoretical or computational methods that increase the accuracy or decrease the cost of common density functional theory approximations.
• New theoretical or computational methods that enable computing material properties, especially those that focus on non-equilibrium or transport properties.
• Computational workflows, especially those that rely on high-throughput searches or machine learning techniques.
• New strategies to design or engineer materials relevant for energy conversion and storage.

Image illustration and copyright by Nicholas Brawand


Keywords: Computational Materials Science, Solar cells, Batteries, Density Functional Theory, Quantum Dots


Important Note: All contributions to this Research Topic must be within the scope of the section and journal to which they are submitted, as defined in their mission statements. Frontiers reserves the right to guide an out-of-scope manuscript to a more suitable section or journal at any stage of peer review.

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