Open AccessRational Design of Biaxial Tensile Strain for Boosting Electronic and Ionic Conductivities of Na 2 MnSiO 4 for Rechargeable Sodium‐Ion Batteries
Author(s) -
Sakata Gurmesa Gamachis,
Teshome Tamiru,
Ermias Benti Natei,
Ayalneh Tiruye Girum,
Datta Ayan,
Setarge Mekonnen Yedilfana,
Amente Geffe Chernet
Publication year - 2022
Publication title -
chemistryopen
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.644
H-Index - 29
ISSN - 2191-1363
DOI - 10.1002/open.202100289
Subject(s) - materials science , ionic bonding , ion , ionic conductivity , ultimate tensile strength , ionic radius , band gap , density functional theory , cathode , thermal diffusivity , fermi level , composite material , computational chemistry , thermodynamics , chemistry , electrolyte , electrode , optoelectronics , electron , physics , organic chemistry , quantum mechanics
Using first‐principles calculations, biaxial tensile (ϵ=2 and 4 %) and compressive (ϵ=−2 and −4 %) straining of Na 2 MnSiO 4 lattices resulted into radial distance cut offs of 1.65 and 2 Å, respectively, in the first and second nearest neighbors shell from the center. The Si−O and Mn−O bonds with prominent probability density peaks validated structural stability. Wide‐band gap of 2.35 (ϵ=0 %) and 2.54 eV (ϵ=−4 %), and narrow bandgap of 2.24 eV (ϵ=+4 %) estimated with stronger coupling of p–d σ bond than that of the p–d π bond, mainly contributed from the oxygen p‐state and manganese d‐state. Na + ‐ion diffusivity was found to be enhanced by three orders of magnitude as the applied biaxial strain changed from compressive to tensile. According to the findings, the rational design of biaxial strain would improve the ionic and electronic conductivity of Na 2 MnSiO 4 cathode materials for advanced rechargeable sodium‐ion batteries.