Three-dimensional graphene networks modified with acetylenic linkages for high-performance optoelectronics and Li-ion battery anode material

TL;DR

This study introduces two novel 3D carbon allotropes modified with acetylenic linkages, exhibiting exceptional optoelectronic properties and enhanced Li-ion battery anode performance, discovered through first-principles calculations.

Contribution

It proposes new 3D carbon structures with unique electronic and optical properties, expanding the design space for advanced optoelectronic and energy storage applications.

Findings

Modified CKL is a direct-gap semiconductor with strong optical transitions.

Modified IGN shows topological nodal-line semimetal behavior.

Enhanced specific capacity for Li-ion batteries compared to original IGN.

Abstract

Searching for three-dimensional(3D) semiconducting carbon allotropes with proper bandgaps and excellent optoelectronic properties is always the chasing goal for the new emerging all-carbon optoelectronics. On the other side, 3D carbon materials have also been recognized as promising anode materials superior to commercialized graphite in Li-ion batteries (LIBs). Here, using first-principles calculations, we propose two novel 3D carbon allotropes through acetylenic linkages modification of two structurally intimately correlated 3D carbon structures - carbon kagome lattice(CKL)and interpenetrated graphene network(IGN). The modified CKL is a truly direct-gap semiconductor and possibly possesses the strongest optical transition coefficient amongst of all semiconducting carbon allotropes. The suitable bandgap and small effective masses also imply it can be a good electron transport material(ETM) for perovskite solar cells. As for the modified IGN, it is a topological nodal-line semimetal and shows greatly enhanced specific capacity as anode materials in LIBs comparing to that of IGN. Our work not only finds two new 3D carbon phases with fabulous physical and chemical properties for high-performance optoelectronics and Li-ion anode material, we also offer a fresh view to create various carbon structures with versatile properties.