Akademik Veri Yönetim Sistemi
JOURNAL OF PHYSICAL CHEMISTRY C, cilt.125, sa.27, ss.14947-14956, 2021 (SCI-Expanded)
Although strontium stannate (SrSnO3) has been considered as an anode for Li-ion batteries, a deep understanding of its Li-ion transport properties remains lacking. In this work, the structural, electronic, mechanical, and transport properties of SrSnO3 are explored using density functional theory and force-field-based simulations. Our results show that the norm-conserving approximation is particularly accurate for reproducing the lattice parameters and electronic structure of SrSnO3. SrSnO3 exhibits an indirect energy gap of similar to 3.0 eV, in agreement with the experiment. SrSnO3 is a mechanically stable and a quasi-brittle material that is also more isotropic with respect to the volume change than the shape change. Defect energy simulations reveal a low energetic cost for the Li-ion incorporation mechanism proposed, which is beneficial for its potential application as an electrode material. A comparison of the Li-ion transport properties of Li-doped mono- and nanocrystalline SrSnO3 samples reveals that the nanocrystalline material exhibits a lower diffusion activation energy of similar to 0.28 eV and higher diffusivity at operative temperature. The understanding and properties illustrated in this work open an avenue for the consideration of SrSnO3 as a potential candidate to be used as an anode for Li-ion batteries.