Electronic and optical properties of the BN bilayer as gas sensor for CO2, SO2, and NO2 molecules: A DFT study
The adsorption of gaseous molecules (CO2, SO2, and NO2) on the BN bilayer has been examined via density functional theory (DFT) simulations to determine the potential for gas sensor detection. CO2 and NO2 molecules are low physically adsorbed on the BN bilayer with low adsorption energies and visibl...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
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Elsevier
2023-01-01
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| Series: | Results in Chemistry |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2211715623002175 |
| _version_ | 1797799043877830656 |
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| author | Tamadhur Alaa Hussein Nagham M. Shiltagh Warood Kream Alaarage Rajaa R. Abbas Rafal A. Jawad Abbas H Abo Nasria |
| author_facet | Tamadhur Alaa Hussein Nagham M. Shiltagh Warood Kream Alaarage Rajaa R. Abbas Rafal A. Jawad Abbas H Abo Nasria |
| author_sort | Tamadhur Alaa Hussein |
| collection | DOAJ |
| description | The adsorption of gaseous molecules (CO2, SO2, and NO2) on the BN bilayer has been examined via density functional theory (DFT) simulations to determine the potential for gas sensor detection. CO2 and NO2 molecules are low physically adsorbed on the BN bilayer with low adsorption energies and visible charge transfer. Wheras SO2 adsorbed on the BN bilayer via strong physical adsorption. As a result, with Ea of −0.3854 eV, −0.532 eV, and −0.3255 eV, these molecules are only mildly bound to a BN bilayer. These findings imply that the BN bilayer cannot be used to detect NO2, SO2, and CO2 as gas sensors. Further, the optical characteristics of the BN bilayer are not significantly altered by the formation of CO2/BN, SO2/BN, and NO2/ BN. |
| first_indexed | 2024-03-13T04:12:59Z |
| format | Article |
| id | doaj.art-dc97b91af67b49508bfaffd48bf44c49 |
| institution | Directory Open Access Journal |
| issn | 2211-7156 |
| language | English |
| last_indexed | 2024-03-13T04:12:59Z |
| publishDate | 2023-01-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Results in Chemistry |
| spelling | doaj.art-dc97b91af67b49508bfaffd48bf44c492023-06-21T06:52:47ZengElsevierResults in Chemistry2211-71562023-01-015100978Electronic and optical properties of the BN bilayer as gas sensor for CO2, SO2, and NO2 molecules: A DFT studyTamadhur Alaa Hussein0Nagham M. Shiltagh1Warood Kream Alaarage2Rajaa R. Abbas3Rafal A. Jawad4Abbas H Abo Nasria5Department of Physics, Faculty of Science, University of Kufa, Najaf, IraqDepartment of Physics, College of Science, University of Kerbala, Karbala, Iraq; Corresponding authors.College of Dentistry, University of Kufa, Najaf, IraqDepartment of Physiology and Medical Physics, Faculty of Medicine, Kufa University, Najaf, IraqDepartment of Physics, College of Sciences, University of Babylon, Babylon, Iraq.Department of Physics, Faculty of Science, University of Kufa, Najaf, Iraq; Corresponding authors.The adsorption of gaseous molecules (CO2, SO2, and NO2) on the BN bilayer has been examined via density functional theory (DFT) simulations to determine the potential for gas sensor detection. CO2 and NO2 molecules are low physically adsorbed on the BN bilayer with low adsorption energies and visible charge transfer. Wheras SO2 adsorbed on the BN bilayer via strong physical adsorption. As a result, with Ea of −0.3854 eV, −0.532 eV, and −0.3255 eV, these molecules are only mildly bound to a BN bilayer. These findings imply that the BN bilayer cannot be used to detect NO2, SO2, and CO2 as gas sensors. Further, the optical characteristics of the BN bilayer are not significantly altered by the formation of CO2/BN, SO2/BN, and NO2/ BN.http://www.sciencedirect.com/science/article/pii/S2211715623002175BN monolayerGas adsorptionDFTOptical Characteristics |
| spellingShingle | Tamadhur Alaa Hussein Nagham M. Shiltagh Warood Kream Alaarage Rajaa R. Abbas Rafal A. Jawad Abbas H Abo Nasria Electronic and optical properties of the BN bilayer as gas sensor for CO2, SO2, and NO2 molecules: A DFT study Results in Chemistry BN monolayer Gas adsorption DFT Optical Characteristics |
| title | Electronic and optical properties of the BN bilayer as gas sensor for CO2, SO2, and NO2 molecules: A DFT study |
| title_full | Electronic and optical properties of the BN bilayer as gas sensor for CO2, SO2, and NO2 molecules: A DFT study |
| title_fullStr | Electronic and optical properties of the BN bilayer as gas sensor for CO2, SO2, and NO2 molecules: A DFT study |
| title_full_unstemmed | Electronic and optical properties of the BN bilayer as gas sensor for CO2, SO2, and NO2 molecules: A DFT study |
| title_short | Electronic and optical properties of the BN bilayer as gas sensor for CO2, SO2, and NO2 molecules: A DFT study |
| title_sort | electronic and optical properties of the bn bilayer as gas sensor for co2 so2 and no2 molecules a dft study |
| topic | BN monolayer Gas adsorption DFT Optical Characteristics |
| url | http://www.sciencedirect.com/science/article/pii/S2211715623002175 |
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