Electronic properties and storage capability of two-dimensional nitridosilicate MnSi2N4 from first-principles
Source abstract
Abstract
Through first-principles calculations, we successfully identified a two-dimensional layered nitridosilicate-MnSi2N4 in hexagonal structure, as a novel anode for lithium (Li) and sodium (Na) ion batteries. Phonon and molecular dynamics simulations manifest the favorable dynamic stability of MnSi2N4. The predicted material exhibits metallic behavior with high Young’s modulus of 457 GPa and aqueous insolubility. MnSi2N4 possesses low diffusion barrier for Li (0.32 eV) and Na (0.19 eV), as well as high storage capacity as an anode for Li (320 mAh g−1) and Na (160 mAh g−1) ion batteries, respectively. These properties, including excellent electronic conductivity, low diffusion barrier, and high storage capacity, enable MnSi2N4 a promising anode for Li and Na ion batteries.
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Research context
OpenAlex topics: MXene and MAX Phase Materials · Advancements in Battery Materials · 2D Materials and Applications
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
Interdisciplinary Center for Fundamental and Frontier Sciences, Nanjing University of Science and Technology 1 , Jiangyin, Jiangsu 214443, China
Yangtze Delta Region Institute (Huzhou), University of Electronic Science and Technology of China 2 , Huzhou 313000, China
School of Physical Science and Technology, Suzhou University of Science and Technology 3 , Suzhou 215009, China
Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences 4 , Beijing 100190, China
School of Physical Sciences, University of Chinese Academy of Sciences 5 , Beijing 100049, China
Funding
Natural Science Foundation of Jiangsu Province · National Natural Science Foundation of China
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