Publication Details |
| Category | Text Publication |
| Reference Category | Journals |
| DOI | 10.1016/j.physb.2024.416599 |
| Title (Primary) | Utilizing armchair and zigzag nanoribbons for improved detection of SO2 toxicity with graphene biosensor |
| Author | Farani, M.R.; Esmaeilidehkordi, M.; Alipourfard, I.; Azarian, M.
; Huh, Y.S. |
| Source Titel | Physica B-Condensed Matter |
| Year | 2025 |
| Department | ETOX |
| Volume | 696 |
| Page From | art. 416599 |
| Language | englisch |
| Topic | T9 Healthy Planet |
| Keywords | Semiconductor nanostructures; Biosensors; Sulfur dioxide (SO2) detection; Armchair Graphene Nanoribbons (AGNR); Density functional theory (DFT); Cr-doped |
| Abstract | Graphene nanoribbons (GNRs), with their distinctive structural and electronic characteristics, offer significant potential for use as biosensors in the detection of sulfur dioxide (SO₂) levels. This study employs Density Functional Theory (DFT) to evaluate the sensitivity of armchair graphene nanoribbons (AGNRs) to SO₂ gas. Specifically, we investigate the influence of SO₂ molecules on the electronic and transport characteristics of both pure and Cr-doped zigzag graphene nanoribbons (ZGNRs) and Cr-doped AGNRs. Key electronic properties, including band structure, adsorption energy, and density of states (DOS), were analyzed following SO₂ adsorption. The results indicate that Cr doping leads to significant changes in the electronic properties of AGNRs upon SO₂ exposure, including alterations in the Fermi surface that result in band separation and the formation of a forbidden band. The adsorption energy of Cr-doped AGNR increased from 0.07 eV (pristine AGNR) to 0.55 eV (Cr-doped AGNR), nearly eight times higher, indicating strong chemisorption of SO₂. These findings suggest that Cr-doped AGNRs exhibit high sensitivity to SO₂, making them promising candidates for gas detection. Furthermore, this study reveals that SO₂ adsorption in the armchair direction results in a more pronounced peak-to-valley ratio compared to the zigzag direction, highlighting distinct characteristics in SO₂ adsorption behavior. These findings could facilitate the development of advanced sensors with improved sensitivity and selectivity for environmental monitoring and safety applications. |
| Persistent UFZ Identifier | https://www.ufz.de/index.php?en=20939&ufzPublicationIdentifier=29867 |
| Farani, M.R., Esmaeilidehkordi, M., Alipourfard, I., Azarian, M., Huh, Y.S. (2025): Utilizing armchair and zigzag nanoribbons for improved detection of SO2 toxicity with graphene biosensor Physica B 696 , art. 416599 10.1016/j.physb.2024.416599 |
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