Electronic transport properties of BN sheet on adsorption of ammonia (NH3) gas
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| 024 | 7 | 0 | |a 10.1007/s00894-015-2595-3 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00894-015-2595-3 | ||
| 245 | 0 | 0 | |a Electronic transport properties of BN sheet on adsorption of ammonia (NH3) gas |h [Elektronische Daten] |c [Anurag Srivastava, Chetan Bhat, Sumit Jain, Pankaj Mishra, Ranjeet Brajpuriya] |
| 520 | 3 | |a 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 NH3 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 (NH3) | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Ab initio |2 nationallicence | |
| 690 | 7 | |a Ammonia |2 nationallicence | |
| 690 | 7 | |a Band structure |2 nationallicence | |
| 690 | 7 | |a Boron Nitrite |2 nationallicence | |
| 690 | 7 | |a I-V |2 nationallicence | |
| 690 | 7 | |a Sensor |2 nationallicence | |
| 700 | 1 | |a Srivastava |D Anurag |u Advanced Material Research Group, CNT Lab, ABV-IIITM, Gwalior, M.P., India |4 aut | |
| 700 | 1 | |a Bhat |D Chetan |u Advanced Material Research Group, CNT Lab, ABV-IIITM, Gwalior, M.P., India |4 aut | |
| 700 | 1 | |a Jain |D Sumit |u Advanced Material Research Group, CNT Lab, ABV-IIITM, Gwalior, M.P., India |4 aut | |
| 700 | 1 | |a Mishra |D Pankaj |u Amity School of Applied Science Amity University, Gwalior, M.P., India |4 aut | |
| 700 | 1 | |a Brajpuriya |D Ranjeet |u Amity School of Applied Science, Amity University, Haryana, India |4 aut | |
| 773 | 0 | |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/3(2015-03-01), 1-8 |x 1610-2940 |q 21:3<1 |1 2015 |2 21 |o 894 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00894-015-2595-3 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00894-015-2595-3 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Srivastava |D Anurag |u Advanced Material Research Group, CNT Lab, ABV-IIITM, Gwalior, M.P., India |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Bhat |D Chetan |u Advanced Material Research Group, CNT Lab, ABV-IIITM, Gwalior, M.P., India |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Jain |D Sumit |u Advanced Material Research Group, CNT Lab, ABV-IIITM, Gwalior, M.P., India |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Mishra |D Pankaj |u Amity School of Applied Science Amity University, Gwalior, M.P., India |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Brajpuriya |D Ranjeet |u Amity School of Applied Science, Amity University, Haryana, India |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/3(2015-03-01), 1-8 |x 1610-2940 |q 21:3<1 |1 2015 |2 21 |o 894 | ||