Lithium-modulated dual-functionality of diamond (110): First-principles study of high-efficiency ion transport and tunable electromagnetic response

Abstract

The dynamic modulation of electromagnetic properties on the diamond (110) surface via lithium adsorption and migration is investigated using spin-polarized density functional theory. Three adsorption configurations (Dia(110)-Li_S7', Dia(110)-Li_S2, and Dia(110)-Li_S5) are identified, with Dia(110)-Li_S7' exhibiting the lowest adsorption energy. Li shows anisotropic migration, with a low energy barrier (0.137 eV) for S7'→S2→S7′ diffusion along the y-axis, outperforming many other anode materials. Reverse migration of S5→S7′ required a higher barrier, confirming S7′ as the dominant adsorption site. This facile migration pathway, coupled with structural stability, makes diamond particles an ideal dopant for Li-ion battery anodes, assisting rapid ion transport and dendrite suppression. Furthermore, Li adsorption induces spin polarization and band structure changes. The reversible transport results in a tunable electronic and magnetic response, suggesting potential applications in adaptive electromagnetic materials and semiconductors. Our findings provide a theoretical basis for utilizing diamond surfaces in energy storage and multifunctional material design.