Ultrafast diffusive cross-sheet motion of lithium through antimonene with a 2+1 dimensional kinetics

TL;DR

This paper reveals that antimonene exhibits ultrafast lithium diffusion across its sheets due to unique structural features, enabling a 2+1 dimensional diffusion pathway that could enhance lithium battery performance.

Contribution

It introduces a novel 2+1 dimensional lithium diffusion mechanism in antimonene, supported by first-principles calculations showing ultralow energy barriers for cross-sheet lithium motion.

Findings

Lithium diffusion barrier across antimonene is as low as 0.36 eV.

Tensile strain reduces the diffusion barrier to 0.18 eV.

Antimonene's structural features enable ultrafast cross-sheet lithium motion.

Abstract

Layered two-dimensional materials like graphene are highly appealing for lithium battery applications owing to their high surface-volume ratios. However, a critical issue that limits their practical applications is the confined motion of lithium atoms within their van der Waal's gaps, which is the leading cause for battery failure due to severe clustering and phase separation. Here we demonstrate that antimonene, an exfoliatable 2D material with a high structural stability, exhibits a highly mobile cross-sheet motion owing to its unique structural features. The advent of the vertically permeable channels opens a new pathway of lithium besides the normal motion along the basal plane, rendering a 2+1 dimensional kinetics. Specifically, our first-principles calculations combined with the discrete geometry analysis revealed that the energy barrier for a lithium atom to diffuse across the antimonene sheet is as low as 0.36 eV, which can be further reduced to 0.18 eV under a tensile strain of 4%. These ultralow diffusion barriers across the sheet can open a new dimension for controlling the motion of lithium atoms, leading to a new paradigm for high-performance lithium batteries or inorganic solid-state lithium-ion conductors.