C$_{60}$ building blocks with tuneable structures for tailored functionalities

TL;DR

This paper demonstrates that C60 fullerene molecules can be used as versatile building blocks to create crystal structures with tunable electronic and optical properties, enabling tailored functionalities for electronics, optoelectronics, and photonics.

Contribution

It introduces a method to design diverse fullerene-based crystal structures with adjustable symmetries and properties using first-principles calculations, expanding the potential for functional material development.

Findings

Varied crystal structures with unique symmetries can be constructed from C60 molecules.

Electronic properties, including band gaps, can be finely tuned through molecular arrangement.

Optical responses are strongly affected by crystalline symmetry and molecular orientation.

Abstract

We show that C$_{60}$ fullerene molecules can serve as promising building blocks in the construction of versatile crystal structures with unique symmetries using first-principles calculations. These phases include quasi-2D layered structures and 3D van der Waals crystals where the molecules adopt varied orientations. The interplay of molecular arrangement and lattice symmetry results in a variety of tuneable crystal structures with distinct properties. Specifically, the electronic structures of these phases vary significantly, offering potential for fine-tuning the band gap for electronics and optoelectronics. Additionally, the optical properties of these materials are strongly influenced by their crystalline symmetry and molecular alignment, providing avenues for tailoring optical responses for photonics. Our findings highlight the potential of fullerene-based building blocks in the rational design of functional materials.