Abstract
In this study, the quantum capacitance (CQ) of aluminum nitride (Al12N12) and aluminum phosphide (Al12P12) have been investigated to explore the effects of Be, Ca, and Mg alkali-earth metals doping on the electronic properties, structural ability, and quantum capacitance of Al12N12@Be, Al12N12@Mg, Al12N12@Ca, Al12P12@Be, Al12P12@Mg, and Al12P12@Ca nanostructured using density functional theory (DFT) computation at the ωB97XD/6-311+G(d, p) level of theory. Detailed investigation into the electronic properties showed that Al12N12@Be and Al12P12@Be with value 6.95 and 6.17 eV possessed greater energy gap. Al12N12@Be and Al12P12@Ca possessed higher second-order stabilization energy with values 245.15 and 372.9 kJ/mol, respectively. Investigation into the quantum capacitance showed the maximum quantum capacitance with respect to Al12N12 surface is observed in Al12N12@Be with CQ value of 193.20 μF/cm2, and with respect to Al12N12, it is observed in Al12P12@Ca with CQ value of 107.14 μF/cm2. The trend of results obtained, can be seen to provide an effective and simple new idea for the design of Al12N12 and Al12P12-based supercapacitors that possess high energy density and storage ability.
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The authors want to convey their gratitude to everyone who has helped them with this project and to the Centre for high-performance computing (CHPC), South Africa.
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Ekereke, E.E., Ikechukwu, O.C., Louis, H. et al. Quantum capacitances of alkaline-earth metals: Be, Ca, and Mg integrated on Al12N12 and Al12P12 nanostructured—insight from DFT approach. Monatsh Chem 154, 355–365 (2023). https://doi.org/10.1007/s00706-023-03046-7
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DOI: https://doi.org/10.1007/s00706-023-03046-7