Electronic transport properties of BN sheet on adsorption of ammonia (NH3) gas
We report the detection of ammonia gas through electronic and transport properties analysis of boron nitride sheet. The density functional theory (DFT) based ab initio approach has been used to calculate the electronic and transport properties of BN sheet in presence of ammonia gas. Analysis confirm...
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| Veröffentlicht in: | Journal of molecular modeling 2015-03, Vol.21 (3), p.39-39, Article 39 |
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| creator | Srivastava, Anurag Bhat, Chetan Jain, Sumit Kumar Mishra, Pankaj Kumar Brajpuriya, Ranjeet |
| description | We report the detection of ammonia gas through electronic and transport properties analysis of boron nitride sheet. The density functional theory (DFT) based ab initio approach has been used to calculate the electronic and transport properties of BN sheet in presence of ammonia gas. Analysis confirms that the band gap of the sheet increases due to presence of ammonia. Out of different positions, the bridge site is the most favorable position for adsorption of ammonia and the mechanism of interaction falls between weak electrostatic interaction and chemisorption. On relaxation, change in the bond angles of the ammonia molecule in various configurations has been reported with the distance between NH
3
and the sheet. An increase in the transmission of electrons has been observed on increasing the bias voltage and I-V relationship. This confirms that, the current increases on applying the bias when ammonia is introduced while a very small current flows for pure BN sheet.
Graphical Abstract
Current voltage relationship of BN sheet on adsorption of (NH
3
) |
| doi_str_mv | 10.1007/s00894-015-2595-3 |
| format | Article |
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3
and the sheet. An increase in the transmission of electrons has been observed on increasing the bias voltage and I-V relationship. This confirms that, the current increases on applying the bias when ammonia is introduced while a very small current flows for pure BN sheet.
Graphical Abstract
Current voltage relationship of BN sheet on adsorption of (NH
3
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3
and the sheet. An increase in the transmission of electrons has been observed on increasing the bias voltage and I-V relationship. This confirms that, the current increases on applying the bias when ammonia is introduced while a very small current flows for pure BN sheet.
Graphical Abstract
Current voltage relationship of BN sheet on adsorption of (NH
3
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3
and the sheet. An increase in the transmission of electrons has been observed on increasing the bias voltage and I-V relationship. This confirms that, the current increases on applying the bias when ammonia is introduced while a very small current flows for pure BN sheet.
Graphical Abstract
Current voltage relationship of BN sheet on adsorption of (NH
3
)</abstract><cop>Berlin/Heidelberg</cop><pub>Springer Berlin Heidelberg</pub><pmid>25666919</pmid><doi>10.1007/s00894-015-2595-3</doi><tpages>1</tpages></addata></record> |
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| subjects | Characterization and Evaluation of Materials Chemistry Chemistry and Materials Science Computer Appl. in Life Sciences Computer Applications in Chemistry Molecular Medicine Original Paper Theoretical and Computational Chemistry |
| title | Electronic transport properties of BN sheet on adsorption of ammonia (NH3) gas |
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