Perovskite and 2D Materials for Energy Storage and Conversion: A DFT Study
A special issue of Crystals (ISSN 2073-4352). This special issue belongs to the section "Materials for Energy Applications".
Deadline for manuscript submissions: 31 October 2026 | Viewed by 205
Special Issue Editors
Interests: 2D materials; perovskite; ion battery; energy storage; energy conversion
Interests: materials science and engineering; condensed matter; semiconductors; solar cell applications
Special Issue Information
Dear Colleagues,
The rapid growth of emerging energy technologies requires advanced materials capable of delivering high performance, long-term stability, and reduced environmental impact. In this context, perovskites and two-dimensional (2D) materials have attracted significant attention due to their unique structural, electronic, and electrochemical properties. Their tunability and versatility make them highly promising for next-generation applications in energy storage and conversion, including batteries, thermoelectrics, photovoltaics, and catalysis. This Special Issue will gather recent progress on the fundamental understanding and practical enhancement of perovskite-based and 2D materials for energy-related applications, with a particular focus on insights derived from first-principles calculations. Density Functional Theory (DFT) has become a powerful tool for revealing the microscopic mechanisms governing adsorption, diffusion, electronic transport, magnetic interactions, redox processes, and interfacial phenomena. Combining DFT with advanced methodologies, such as ab initio molecular dynamics, machine learning-assisted simulations, and multiscale modeling, offers unprecedented opportunities to design new materials and accelerate their integration into real devices. We welcome contributions that explore the structural optimization, thermodynamic stability, electronic properties, magnetism, ion mobility, defect engineering, strain effects, and surface reactivity of perovskites and 2D materials. Studies involving heterostructures, composite systems, interface engineering, catalytic activity, and charge transfer processes are also highly encouraged. Experimental studies supported by theoretical analysis are equally welcome. This Special Issue will provide a comprehensive overview of state-of-the-art theoretical and computational approaches used to understand and optimize functional materials for sustainable energy systems. By bringing together high-quality research, this Special Issue will guide the development of novel materials concepts and inspire future innovations in clean and efficient energy technologies.
Dr. Mohamed Agouri
Dr. Abderrahman Abbassi
Guest Editors
Manuscript Submission Information
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Keywords
- perovskite materials
- 2D materials
- perovskites
- density functional theory (DFT)
- energy storage
- energy conversion
- batteries
- thermoelectric and photovoltaics
- ab initio simulations
- interface and defect engineering
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