Electronic properties and storage capability of two-dimensional nitridosilicate MnSi<sub>2</sub>N<sub>4</sub> from first-principles
نویسندگان
چکیده
Through first-principles calculations, we successfully identified a two-dimensional layered nitridosilicate-MnSi2N4 in hexagonal structure, as novel anode for lithium (Li) and sodium (Na) ion batteries. Phonon molecular dynamics simulations manifest the favorable dynamic stability of MnSi2N4. The predicted material exhibits metallic behavior with high Young’s modulus 457 GPa aqueous insolubility. MnSi2N4 possesses low diffusion barrier Li (0.32 eV) Na (0.19 eV), well storage capacity an (320 mAh g−1) (160 batteries, respectively. These properties, including excellent electronic conductivity, barrier, capacity, enable promising
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ژورنال
عنوان ژورنال: AIP Advances
سال: 2022
ISSN: ['2158-3226']
DOI: https://doi.org/10.1063/5.0127013