Electronic properties and storage capability of two-dimensional nitridosilicate MnSi<sub>2</sub>N<sub>4</sub> from first-principles-Reference-Cited by-同舟云学术

Electronic properties and storage capability of two-dimensional nitridosilicate MnSi₂N₄ from first-principles

Published:2022-11-01 Issue:11 Volume:12 Page:115127
ISSN:2158-3226
Container-title:AIP Advances
language:en
Short-container-title:AIP Advances

Author:

Tian Meng¹^ORCID,Wei Chaohui²,Zhang Jinlei³^ORCID,Wang Zhaoxiang⁴⁵

Affiliation:

1. Interdisciplinary Center for Fundamental and Frontier Sciences, Nanjing University of Science and Technology, Jiangyin, Jiangsu 214443, China

2. Yangtze Delta Region Institute (Huzhou), University of Electronic Science and Technology of China, Huzhou 313000, China

3. School of Physical Science and Technology, Suzhou University of Science and Technology, Suzhou 215009, China

4. Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China

5. School of Physical Sciences, University of Chinese Academy of Sciences, Beijing 100049, China

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.

Funder

Natural Science Foundation of Jiangsu Province

National Natural Science Foundation of China

Publisher

AIP Publishing

Subject

General Physics and Astronomy

Link

https://aip.scitation.org/doi/pdf/10.1063/5.0127013

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