Monolayer fullerene network: A promising material for VOCs sensor

Carbon materials hold a great promise for gas sensors due to their diversified dimensionality, tunable structures and easy doping functionalization. Two dimensional polymeric fullerene (2DC60), which was experimentally synthesized recently (Hou et al. Nature 2022, 606, 507), offers a new candidate for gas sensors due to its moderate bandgap and high carrier mobility. Remarkably, the challenging aggregation and restacking issue of conventional 2D materials can be avoided for 2DC60 because of its unique topological structure. In this work, we deliver the first attempt to study the volatile organic compounds (VOCs) sensing capability of 2DC60 by density functional theory (DFT) calculations. Compared with pure C60 nanoclusters, 2DC60 exhibits stronger gas sensing due to formed pore center between C60 nanocages. The quasi-hexagonal 2DC60 (qHP 2DC60) possesses relatively high acetone selectivity while quasi-tetragonal 2DC60 (qTP 2DC60) possesses relatively high ethanol selectivity. B-doping for qHP 2DC60 can significantly facilitate electron transfer and sharply enhance its acetone selectivity. Our theoretical results suggest that 2DC60 is a promising candidate for VOCs sensors, which offers a fresh perspective and opportunity on the application of novel 2DC60.