Rational Design of Biaxial Tensile Strain for Boosting Electronic and Ionic Conductivities of Na₂ MnSiO₄ for Rechargeable Sodium-Ion Batteries.

ABSTRACT: Using first-principles calculations, biaxial tensile (ϵ=2 and 4 %) and compressive (ϵ=-2 and -4 %) straining of Na₂ MnSiO₄ 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, t

SUBMITTER: Sakata Gurmesa G 

PROVIDER: S-EPMC9179011 | biostudies-literature | 2022 Jun

REPOSITORIES: biostudies-literature