First-Principles Design of Functional Solid-State Materials for Energy and Environmental Applications

Dear Colleagues,

The development of functional solid-state materials with tailored structural, electronic, optical, mechanical, and thermodynamic properties is essential for addressing current challenges in energy conversion, energy storage, environmental remediation, and sustainable technologies. First-principles computational methods, particularly density functional theory (DFT), provide powerful approaches for understanding materials at the atomic and electronic levels and for guiding the rational design of advanced functional materials. This Special Issue aims to highlight recent advances in the first-principles design, computational investigation, and theoretical understanding of functional solid-state materials for energy and environmental applications. Contributions addressing the prediction and optimization of structural stability, electronic and band structures, optical properties, mechanical behavior, thermodynamic stability, phonon characteristics, defect chemistry, doping effects, surface properties, adsorption, and catalytic activity are particularly welcome. The Special Issue will cover a broad range of materials, including semiconductors, perovskites and double perovskites, hydrides, metal oxides, chalcogenides, two-dimensional materials, nanostructured materials, and other emerging functional solids. Particular attention will be given to materials for hydrogen storage and production, photocatalytic applications, solar-energy conversion, environmental remediation, energy storage, gas sensing, and related emerging energy technologies. Both fundamental and application-oriented studies employing first-principles calculations, including DFT, DFT+U, hybrid-functional approaches, ab initio molecular dynamics, phonon calculations, and related computational techniques, are encouraged. Studies combining computational approaches with experimental characterization are also welcome, as they can provide complementary insights into the structure–property relationships and practical potential of functional solid-state materials. The Special Issue is intended to provide a platform for researchers to present recent advances, emerging methodologies, and new materials concepts that contribute to the understanding and development of next-generation materials for sustainable energy and environmental technologies.

Dr. Fikadu Takele Geldasa
Guest Editor

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