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| Main Authors: | , , |
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| Format: | Preprint |
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2024
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2405.16743 |
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| _version_ | 1866929359506374656 |
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| author | Khan, M. A. Atif, Madeeha Leuenberger, Michael N. |
| author_facet | Khan, M. A. Atif, Madeeha Leuenberger, Michael N. |
| 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2405_16743 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Tuning the Electronic and Optical Properties of Impurity-Engineered Two-Dimensional Graphullerene Half-Semiconductors Khan, M. A. Atif, Madeeha Leuenberger, Michael N. Materials Science 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. |
| title | Tuning the Electronic and Optical Properties of Impurity-Engineered Two-Dimensional Graphullerene Half-Semiconductors |
| topic | Materials Science |
| url | https://arxiv.org/abs/2405.16743 |