Saved in:
| Main Authors: | , , |
|---|---|
| Format: | Preprint |
| Published: |
2024
|
| Subjects: | |
| Online Access: | https://arxiv.org/abs/2405.16743 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Table of Contents:
- A novel material consisting of a monolayer of C$_{60}$ buckyballs with hexagonal symmetry has recently been observed experimentally, named graphullerene. In this study, we present a comprehensive \textit{ab-initio} theoretical analysis of the electronic and optical properties of both pristine and impurity-engineered monolayer graphullerene using spin-dependent density functional theory (spin-DFT). Our findings reveal that graphullerene is a direct band gap semiconductor with a band gap of approximately 1.5 eV at the $Γ$ point, agreeing well with experimental data. Notably, we demonstrate that by adding impurities, in particular substitutional nitrogen, substitutional boron, or adsorbent hydrogen, to graphullerene results in the formation of spin-dependent deep donor and deep acceptor levels, thereby giving rise to a variety of half-semiconductors. All the impurities exhibit a magnetic moment of approximately $μ_B$ per impurity. This impurity engineering enables the tuning of spin-polarized exciton properties in graphullerene, with spin-dependent band gap energies ranging from 0.43 eV ($λ\sim$ 2.9 $μ$m) to 1.5 eV ($λ\sim$ 820 nm), covering the near-infrared (NIR) and short-wavelength infrared (SWIR) regimes. Our results suggest that both pristine and impurity-engineered graphullerene have significant potential for the development of carbon-based 2D semiconductor spintronic and opto-spintronic devices.