Intrinsically Low Thermal Conductivity in the Most Lithium-Rich Binary Stannide Crystalline Li5Sn

• Published in: The journal of physical chemistry letters Vol. 14; no. 36; pp. 8139 - 8144
• Main Authors: Tong, Zhen, Dumitrică, Traian, Frauenheim, Thomas
• Format: Journal Article
• Language: English
• Published: American Chemical Society 14.09.2023
• Subjects: Physical Insights into Energy Science

Using ab initio lattice dynamics and a unified heat transport theory, we compute the lattice thermal conductivity (κ L ) of Li5Sn, a newly synthesized crystalline material for Li-ion batteries. The weak bonding in the Li-rich environment leads to significant softening of the optical phonon modes, te...