Monolayer SnC as anode material for Na ion batteries

Publikationstyp
Journal Article
Publikationsdatum
2021-09-01
Sprache
English
Author
Khalid Butt, Mehwish
Zeeshan, Hafiz Muhammad 
An Dinh, Van
Zhao, Yang
Wang, Shuanhu
Jin, Kexin
TORE-URI
https://hdl.handle.net/11420/45931
Enthalten in
Computational Materials Science 
Volume
197
Article Number
110617
Citation
Computational Materials Science 197: 110617 (2021)
Publisher DOI
10.1016/j.commatsci.2021.110617
Scopus ID
2-s2.0-85107626046
Publisher
Elsevier Science
The increasing demand of energy storage devices has developed an urgent need of rechargeable batteries. Sodium ion batteries (SIBs) may have potential to replace lithium ion batteries (LIBs) due to their low cost, high abundance and safety. Herein, the structural, electrochemical and electronic characteristics of two dimensional (2D) SnC monolayer for anodic applications are determined using the density functional method. The electronic structure of pristine SnC demonstrates the indirect-gap semiconducting character with a band gap of 1.72 eV and 0.92 eV using HSE06 and GGA-PBE approximations, respectively. After insertion of small amount of Na, the semiconductor to semi-metallic transition is observed. Moreover, the low open circuit voltage (0.24 V) and theoretical capacity (205 mAg/h) for SnC monolayer are also observed. The low diffusion barrier (0.17 eV) assists in charging-discharging process. The outcomes of our study suggest the SnC monolayer could be an efficient anode material for SIBs.
Schlagworte
Diffusion energy barrier
First principle calculations
SIBs
SnC
DDC Class
530: Physics