Enhancing the Sensing Performance of Zigzag Graphene Nanoribbon to Detect NO, NO<sub>2</sub>, and NH<sub>3</sub> Gases
<p dir="ltr">In this article, a zigzag graphene nanoribbon (ZGNR)-based sensor was built utilizing the Atomistic ToolKit Virtual NanoLab (ATK-VNL), and used to detect nitric oxide (NO), nitrogen dioxide (NO<sub>2</sub>), and ammonia (NH<sub>3</sub>). The succe...
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2020
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| _version_ | 1864513554509463552 |
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| author | Ehab Salih (17075206) |
| author2 | Ahmad I. Ayesh (10188469) |
| author2_role | author |
| author_facet | Ehab Salih (17075206) Ahmad I. Ayesh (10188469) |
| author_role | author |
| dc.creator.none.fl_str_mv | Ehab Salih (17075206) Ahmad I. Ayesh (10188469) |
| dc.date.none.fl_str_mv | 2020-07-15T03:00:00Z |
| dc.identifier.none.fl_str_mv | 10.3390/s20143932 |
| dc.relation.none.fl_str_mv | https://figshare.com/articles/journal_contribution/Enhancing_the_Sensing_Performance_of_Zigzag_Graphene_Nanoribbon_to_Detect_NO_NO_sub_2_sub_and_NH_sub_3_sub_Gases/27896259 |
| dc.rights.none.fl_str_mv | CC BY 4.0 info:eu-repo/semantics/openAccess |
| dc.subject.none.fl_str_mv | Engineering Materials engineering Nanotechnology zigzag graphene nanoribbon adsorption energy gas sensor DOS |
| dc.title.none.fl_str_mv | Enhancing the Sensing Performance of Zigzag Graphene Nanoribbon to Detect NO, NO<sub>2</sub>, and NH<sub>3</sub> Gases |
| dc.type.none.fl_str_mv | Text Journal contribution info:eu-repo/semantics/publishedVersion text contribution to journal |
| description | <p dir="ltr">In this article, a zigzag graphene nanoribbon (ZGNR)-based sensor was built utilizing the Atomistic ToolKit Virtual NanoLab (ATK-VNL), and used to detect nitric oxide (NO), nitrogen dioxide (NO<sub>2</sub>), and ammonia (NH<sub>3</sub>). The successful adsorption of these gases on the surface of the ZGNR was investigated using adsorption energy (E<sub>ads</sub>), adsorption distance (D), charge transfer (∆Q), density of states (DOS), and band structure. Among the three gases, the ZGNR showed the highest adsorption energy for NO with −0.273 eV, the smallest adsorption distance with 2.88 Å, and the highest charge transfer with −0.104 e. Moreover, the DOS results reflected a significant increase of the density at the Fermi level due to the improvement of ZGNR conductivity as a result of gas adsorption. The surface of ZGNR was then modified with an epoxy group (-O-) once, then with a hydroxyl group (-OH), and finally with both (-O-) and (-OH) groups in order to improve the adsorption capacity of ZGNR. The adsorption parameters of ZGNR were improved significantly after the modification. The highest adsorption energy was found for the case of ZGNR-O-OH-NO<sub>2</sub> with −0.953 eV, while the highest charge transfer was found for the case of ZGNR-OH-NO with −0.146 e. Consequently, ZGNR-OH and ZGNR-O-OH can be considered as promising gas sensors for NO and NO<sub>2</sub>, respectively.</p><h2>Other Information</h2><p dir="ltr">Published in: Sensors<br>License: <a href="https://creativecommons.org/licenses/by/4.0/" target="_blank">https://creativecommons.org/licenses/by/4.0/</a><br>See article on publisher's website: <a href="https://dx.doi.org/10.3390/s20143932" target="_blank">https://dx.doi.org/10.3390/s20143932</a></p> |
| eu_rights_str_mv | openAccess |
| id | Manara2_b3fac412c1516d8a06628476bf5bdfbd |
| identifier_str_mv | 10.3390/s20143932 |
| network_acronym_str | Manara2 |
| network_name_str | Manara2 |
| oai_identifier_str | oai:figshare.com:article/27896259 |
| publishDate | 2020 |
| repository.mail.fl_str_mv | |
| repository.name.fl_str_mv | |
| repository_id_str | |
| rights_invalid_str_mv | CC BY 4.0 |
| spelling | Enhancing the Sensing Performance of Zigzag Graphene Nanoribbon to Detect NO, NO<sub>2</sub>, and NH<sub>3</sub> GasesEhab Salih (17075206)Ahmad I. Ayesh (10188469)EngineeringMaterials engineeringNanotechnologyzigzag graphene nanoribbonadsorption energygas sensorDOS<p dir="ltr">In this article, a zigzag graphene nanoribbon (ZGNR)-based sensor was built utilizing the Atomistic ToolKit Virtual NanoLab (ATK-VNL), and used to detect nitric oxide (NO), nitrogen dioxide (NO<sub>2</sub>), and ammonia (NH<sub>3</sub>). The successful adsorption of these gases on the surface of the ZGNR was investigated using adsorption energy (E<sub>ads</sub>), adsorption distance (D), charge transfer (∆Q), density of states (DOS), and band structure. Among the three gases, the ZGNR showed the highest adsorption energy for NO with −0.273 eV, the smallest adsorption distance with 2.88 Å, and the highest charge transfer with −0.104 e. Moreover, the DOS results reflected a significant increase of the density at the Fermi level due to the improvement of ZGNR conductivity as a result of gas adsorption. The surface of ZGNR was then modified with an epoxy group (-O-) once, then with a hydroxyl group (-OH), and finally with both (-O-) and (-OH) groups in order to improve the adsorption capacity of ZGNR. The adsorption parameters of ZGNR were improved significantly after the modification. The highest adsorption energy was found for the case of ZGNR-O-OH-NO<sub>2</sub> with −0.953 eV, while the highest charge transfer was found for the case of ZGNR-OH-NO with −0.146 e. Consequently, ZGNR-OH and ZGNR-O-OH can be considered as promising gas sensors for NO and NO<sub>2</sub>, respectively.</p><h2>Other Information</h2><p dir="ltr">Published in: Sensors<br>License: <a href="https://creativecommons.org/licenses/by/4.0/" target="_blank">https://creativecommons.org/licenses/by/4.0/</a><br>See article on publisher's website: <a href="https://dx.doi.org/10.3390/s20143932" target="_blank">https://dx.doi.org/10.3390/s20143932</a></p>2020-07-15T03:00:00ZTextJournal contributioninfo:eu-repo/semantics/publishedVersiontextcontribution to journal10.3390/s20143932https://figshare.com/articles/journal_contribution/Enhancing_the_Sensing_Performance_of_Zigzag_Graphene_Nanoribbon_to_Detect_NO_NO_sub_2_sub_and_NH_sub_3_sub_Gases/27896259CC BY 4.0info:eu-repo/semantics/openAccessoai:figshare.com:article/278962592020-07-15T03:00:00Z |
| spellingShingle | Enhancing the Sensing Performance of Zigzag Graphene Nanoribbon to Detect NO, NO<sub>2</sub>, and NH<sub>3</sub> Gases Ehab Salih (17075206) Engineering Materials engineering Nanotechnology zigzag graphene nanoribbon adsorption energy gas sensor DOS |
| status_str | publishedVersion |
| title | Enhancing the Sensing Performance of Zigzag Graphene Nanoribbon to Detect NO, NO<sub>2</sub>, and NH<sub>3</sub> Gases |
| title_full | Enhancing the Sensing Performance of Zigzag Graphene Nanoribbon to Detect NO, NO<sub>2</sub>, and NH<sub>3</sub> Gases |
| title_fullStr | Enhancing the Sensing Performance of Zigzag Graphene Nanoribbon to Detect NO, NO<sub>2</sub>, and NH<sub>3</sub> Gases |
| title_full_unstemmed | Enhancing the Sensing Performance of Zigzag Graphene Nanoribbon to Detect NO, NO<sub>2</sub>, and NH<sub>3</sub> Gases |
| title_short | Enhancing the Sensing Performance of Zigzag Graphene Nanoribbon to Detect NO, NO<sub>2</sub>, and NH<sub>3</sub> Gases |
| title_sort | Enhancing the Sensing Performance of Zigzag Graphene Nanoribbon to Detect NO, NO<sub>2</sub>, and NH<sub>3</sub> Gases |
| topic | Engineering Materials engineering Nanotechnology zigzag graphene nanoribbon adsorption energy gas sensor DOS |