# Reentrant semiconducting behavior in polymerized fullerite structures with increasing sp3-carbon content

## TL;DR

This study uses density functional theory to explore how polymerized fullerite structures exhibit reentrant semiconducting behavior as sp3-carbon content varies, revealing potential for tuning electronic properties.

## Contribution

It uncovers the reentrant semiconducting behavior in fullerite polymers due to changes in sp3-carbon content and volume effects, expanding understanding of their electronic tunability.

## Key findings

- Bandgap decreases with increasing sp3 content until metallicity
- Further sp3 increase causes bandgap reopening, restoring semiconducting behavior
- Fullerite polymers offer a platform for electronic property tuning

## Abstract

The electronic behavior of polymerized fullerite structures, ranging from one-dimensional to three-dimensional polymers, was studied using density functional theory. The bandgap across these structures decreases with the rise of sp3-carbon content until metallic behavior is observed. A further increase induces a reopening of the bandgap, revealing a reentrant semiconducting behavior in this class of materials. This behavior is understood in terms of the new electronic states originated by polymeric bonding and the effect of the volume reduction on the dispersion of sp2-states. This study highlights the fullerite polymers as a magnificent platform to tune electronic properties.