Properties and Potential Applications of Two-Dimensional Diamond-Like Si₄X₂ (X = B, Al, or P) in Energy Conversion and Storage

In 2004, scientists exfoliated graphene, sparking extensive research into two-dimensional (2D) materials with various physical properties ever since. Additionally, these materials' properties can significantly alter through doping with diverse types of atoms and by integrating with different 2D systems [1, 2]. 2D systems hold potential for applications in numerous areas, thus prompting considerable interest in investigating and understanding the properties of doped 2D structures. Accordingly, we examined the properties of diamond-like silicene nanosheets (bilayers and trilayers) doped with boron, nitrogen, aluminum, and phosphorus atoms [3]. There is limited literature on three-layer doped silicene systems, and our work identified four new nanosheet systems, namely ABC-Si₄B₂, ABC-Si₄Al₂, AA'A''-Si₄P₂, and ABC-Si₄P₂, exhibiting intriguing physical properties and promising applications. Furthermore, we have already demonstrated that ABC-Si₄Al₂ shows promise as a candidate for anodes in alkali ion batteries (AMIBs), particularly for sodium and potassium ion batteries [4]. Finally, our current results highlight the potential of diamond-like Si₄P₂ systems as efficient photocatalysts for water splitting.<br/><b>Acknowledgments:</b><br/>This research was supported by Brazilian agencies CAPES, FAPESP, and CNPq - INCT (National Institute of Science and Technology on Materials Informatics).<br/><b>References:</b><br/>[1] Ipaves, B., Justo, J. F., and Assali, L. V. C., J. Phys. Chem. C 123, 23195 (2019).<br/>[2] Ipaves, B., Justo, J. F., Sanyal, B., and Assali, L. V. C., ACS Appl. Electron. Mater., 6(1), 386-393 (2024).<br/>[3] Ipaves, B., Justo, J. F., and Assali, L. V. C., Phys. Chem. Chem. Phys. 24, 8705 (2022).<br/>[4] Ipaves, B., Justo, J. F., and Assali, L. V. C., Mol. Syst. Des. Eng. 8, 379 (2023).