Rational Design of Biaxial Tensile Strain for Boosting Electronic and Ionic Conductivities of Na <sub>2</sub> MnSiO <sub>4</sub> for Rechargeable Sodium‐Ion Batteries
Volume: 11, Issue: 6
Published: Jun 1, 2022
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...