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Nanoclusters like fullerenes as the unit to build intriguing two-dimensionaltopological structures is of great challenge. Here we propose three bridgedfullerene monolayers and comprehensively investigate the novel fullerenemonolayer as synthesized experimentally Zheng et al.,[Nature 606, 507-510(2022)] by state of the art first principles calculations. Our results showthat alpha-C60-2D has a direct bandgap of 1.49 eV owing to a flat conductionband bottom close to the experimental value, the optical linear dichroism withstrong absorption in long-wave ultraviolet region, a small anisotropic Youngsmodulus, the large hole mobility, and the ultrahigh Seebeck coefficient atmiddle low temperatures. Moreover, Li ions are found to migrate easily alongthe X path in alpha-C60-2D. It is unveiled that the anisotropic optical,mechanical, electrical, and thermoelectric properties of alpha-C60-2D originatefrom the asymmetric bridging arrangements between C60 clusters. Our studypromises potential applications of monolayer fullerene networks in diversefields.

Flat electronic band structure and anisotropic optical, mechanical, and thermoelectric properties of two-dimensional fullerene networks