Emerging Materials and Computational Approaches for Next-Generation Solar Energy

The global transition toward sustainable energy systems has intensified the search for advanced materials and innovative technologies capable of addressing increasing energy demands while mitigating environmental challenges. Solar energy remains one of the most promising renewable energy resources due to its abundance, accessibility, and potential for large-scale deployment. Recent advances in chemistry, materials science, and nanotechnology have enabled the development of novel functional materials, including perovskites, metal oxides, hybrid composites, quantum materials, and nanostructured semiconductors, with enhanced optoelectronic, catalytic, and energy-conversion properties. Simultaneously, computational approaches such as density functional theory (DFT), molecular modelling, numerical simulations, and data-driven materials discovery have emerged as powerful tools for accelerating the design and optimization of next-generation energy materials. Together, experimental and computational methodologies are reshaping the landscape of sustainable energy research and enabling the development of efficient, cost-effective, and environmentally responsible technologies.Despite remarkable progress in renewable energy technologies, significant challenges remain regarding efficiency, stability, scalability, resource availability, and long-term sustainability. Addressing these challenges requires a deeper understanding of the fundamental chemical, structural, electronic, and interfacial properties of energy materials, as well as the development of predictive computational frameworks capable of guiding material design and device optimization. This Research Topic provides a dedicated forum for researchers applying experimental and computational chemistry to design, optimize, and characterize advanced materials for sustainable solar energy conversion. Emphasis will be placed on recent breakthroughs in materials synthesis, characterization, theoretical modelling, and their contribution to the advancement of solar energy technologies, photocatalysis, energy optoelectronic properties, and related sustainable solutions. By integrating experimental discoveries with computational insights, this collection seeks to highlight emerging directions that can accelerate the development and commercialization of next-generation energy technologies.This Research Topic welcomes Original Research Articles, Reviews, Mini Reviews, Perspectives, and Methods papers addressing, but not limited to:• Synthesis routes to advanced materials in solar energy conversion • Surface Chemistry modification in emerging materials • Nanomaterials, hybrid materials, and semiconductor systems• Density functional theory, molecular modelling, and numerical simulations• Machine learning and data-driven materials discovery• Photocatalysis, photo electrocatalysis, and solar fuels• Energy materials and molecular design• Optimization of Emerging Materials optoelectronic properties • Advanced characterization techniques for energy materials• Environmental and sustainability aspects of energy technologies Topic editors: Mojeed Adedoyin Agoro, Dr Nicholas Rono, Mike Ojemaye Source: https://www.frontiersin.org/research-topics/83266/emerging-materials-and-computational-approaches-for-next-generation-solar-energy