TY - JOUR
T1 - Monolayer SnC as anode material for Na ion batteries
AU - Khalid Butt, Mehwish
AU - Muhammad Zeeshan, Hafiz
AU - An Dinh, Van
AU - Zhao, Yang
AU - Wang, Shuanhu
AU - Jin, Kexin
N1 - Publisher Copyright:
© 2021
PY - 2021/9
Y1 - 2021/9
N2 - 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.
AB - 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.
KW - Diffusion energy barrier
KW - First principle calculations
KW - SIBs
KW - SnC
UR - http://www.scopus.com/inward/record.url?scp=85107626046&partnerID=8YFLogxK
U2 - 10.1016/j.commatsci.2021.110617
DO - 10.1016/j.commatsci.2021.110617
M3 - 文章
AN - SCOPUS:85107626046
SN - 0927-0256
VL - 197
JO - Computational Materials Science
JF - Computational Materials Science
M1 - 110617
ER -
