Sun, Xiaotian | Search NASA

DOE OSTI2021

Eshelby-twisted three-dimensional moiré superlattices

Twisted bilayers of van der Waals materials have recently attracted great attention due to their tunable, strongly correlated phenomena. In this work, we investigate the chirality-specific physics in three-dimensional moiré superlattices induced by Eshelby twist. Our direct density functional theory calculations reveal helical rotation leads to optical circular dichroism and chirality-specific nonlinear Hall effect, even though there is no magnetization or magnetic field. Both these phenomena can be reversed by changing the structural chirality. This provides a path to constructing chirality-specific materials.

2-dimensional systems↗

DOE OSTI2020

An inverse vulcanized conductive polymer for Li–S battery cathodes

Polymers with a broad range of properties, structural diversity, and mechanical flexibility have been adopted in all aspects of Li–S batteries. However, currently explored polymers for Li–S cathodes suffer from low conductivity, low S content, and poor cycling performance. In this first-principles study, we theoretically design a new polymer, poly(2-vinyl,1,4-phenylene sulfide), by modifying the conductive poly(1,4-phenylene sulfide) via the vinyl group to enhance its ability to vulcanize with element S. Furthermore, we compare the properties of the experimentally realized sulfur vulcanized polymers via condensation and our designed sulfur vulcanized polymers via crosslinking as Li–S battery cathodes, in terms of gravimetric and specific capacities, as well as structural stability during the lithiation. Overall, we find that our designed polymer possesses better conductivity, higher specific capacity and gravimetric energy density, and better kinetic stability, and restricts the shuttle effect more efficiently than the current experimentally explored one. Also, the cross-linked sulfur compounds can be activated efficiently due to the short transport lengths rather than dissolution in the electrolyte during battery operation. Therefore, we believe our designed polymer cathode is promising for practical applications.

25 ENERGY STORAGE↗