A first-principles study of 1D and 2D Cnanostructures: strain effects on band alignments and carrier mobility.

In the breakthrough progress made in the latest experiment Hou(2022507), 2DC60polymer was exfoliated from the quasi-hexagonal bulk crystals. BulkC60polymer with quasi-tetragonal phase was found to easily form 1D fullerene structure withC60molecules connected by C=C. Inspired by the experiment, we investigate the strain behaviors of 1D and 2DC60polymers by first-principles calculations.