An ideal polymeric C60 coating on a Si electrode for durable Li-ion batteries

Fullerene-deposited thin films on silicon substrate, their growth conditions and feasibility for durable lithium ion batteries were examined using molecular dynamics and ab initio calculations. An ideal polymeric fullerene film was obtained when the fullerene incident energy was 180 eV; otherwise, the films were ill-grown or amorphized at different energies. The polymeric film coating was demonstrated as a promising approach for durable batteries because it is sufficiently soft and flexible enough to continue covering the silicon anodes under a high volume change during charging and discharging cycles, which maintains a selective conducting channel for lithium ions and an electron-conducting channel. Our calculations provide insight into ideal carbon coating via loosely connected porous sp2 carbons on a silicon anode surface for durable lithium-ion batteries.