Anisotropic Optical, Mechanical, and Thermoelectric Properties of Two-Dimensional Fullerene Networks

Nanoclusters like fullerenes as the unit to build intriguing two-dimensional (2D) topological structures is of great challenge. Here we propose three bridged fullerene monolayers and comprehensively investigate the novel fullerene monolayer (alpha-C60-2D) as synthesized experimentally [Hou et al. Nature 2022, 606, 507-510] by state-of-the-art first-principles calculations. Our results show that alpha-C60- 2D has a direct band gap of 1.55 eV close to the experimental value, an optical linear dichroism with strong absorption in the long-wave ultraviolet region, a small anisotropic Young's modulus, a large hole mobility, and an ultrahigh Seebeck coefficient at middle-low temperatures. It is unveiled that the anisotropic optical, mechanical, electrical, and thermoelectric properties of alpha-C60-2D originate from the asymmetric bridging arrangements between C60 clusters. Our study promises potential applications of monolayer fullerene networks in lots of fields.

Automated summary

This study comprehensively investigates the properties of a novel fullerene monolayer using advanced computational methods, revealing its close-to-experimental band gap, optical absorption performance, and potential applications in various fields.