caa a22 4500 605512094 CHVBK 20210128100654.0 cr unu---uuuuu 210128e20150301xx s 000 0 eng 10.1007/s00894-015-2595-3 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2595-3 Electronic transport properties of BN sheet on adsorption of ammonia (NH3) gas [Elektronische Daten] [Anurag Srivastava, Chetan Bhat, Sumit Jain, Pankaj Mishra, Ranjeet Brajpuriya] 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) Springer-Verlag Berlin Heidelberg, 2015 Ab initio nationallicence Ammonia nationallicence Band structure nationallicence Boron Nitrite nationallicence I-V nationallicence Sensor nationallicence Srivastava Anurag Advanced Material Research Group, CNT Lab, ABV-IIITM, Gwalior, M.P., India aut Bhat Chetan Advanced Material Research Group, CNT Lab, ABV-IIITM, Gwalior, M.P., India aut Jain Sumit Advanced Material Research Group, CNT Lab, ABV-IIITM, Gwalior, M.P., India aut Mishra Pankaj Amity School of Applied Science Amity University, Gwalior, M.P., India aut Brajpuriya Ranjeet Amity School of Applied Science, Amity University, Haryana, India aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/3(2015-03-01), 1-8 1610-2940 21:3<1 2015 21 894 https://doi.org/10.1007/s00894-015-2595-3 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2595-3 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Srivastava Anurag Advanced Material Research Group, CNT Lab, ABV-IIITM, Gwalior, M.P., India aut NATIONALLICENCE 700 1- Bhat Chetan Advanced Material Research Group, CNT Lab, ABV-IIITM, Gwalior, M.P., India aut NATIONALLICENCE 700 1- Jain Sumit Advanced Material Research Group, CNT Lab, ABV-IIITM, Gwalior, M.P., India aut NATIONALLICENCE 700 1- Mishra Pankaj Amity School of Applied Science Amity University, Gwalior, M.P., India aut NATIONALLICENCE 700 1- Brajpuriya Ranjeet Amity School of Applied Science, Amity University, Haryana, India aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/3(2015-03-01), 1-8 1610-2940 21:3<1 2015 21 894