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Electronic transport properties of BN sheet on adsorption of ammonia (NH3) gas

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Abstract

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.

Current voltage relationship of BN sheet on adsorption of (NH3)

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Acknowledgments

The authors are extremely grateful to Atal Bihari Vajpayee-Indian Institute of Information Technology and Management, Gwalior (ABV-IIITM) for providing the infrastructural support to the research work. We are also thankful to Dr. Shazad Khan, Post-Doctoral Fellow at ABV-IIITM for scientific discussion.

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Authors and Affiliations

  1. Advanced Material Research Group, CNT Lab, ABV-IIITM, Gwalior, M.P., India

    Anurag Srivastava, Chetan Bhat & Sumit Kumar Jain

  2. Amity School of Engineering Technology, Amity University, Haryana, India

    Chetan Bhat

  3. Amity School of Applied Science Amity University, Gwalior, M.P., India

    Pankaj Kumar Mishra

  4. Amity School of Applied Science, Amity University, Haryana, India

    Ranjeet Brajpuriya

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  1. Anurag Srivastava
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  2. Chetan Bhat
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  3. Sumit Kumar Jain
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  4. Pankaj Kumar Mishra
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  5. Ranjeet Brajpuriya
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Correspondence to Anurag Srivastava.

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Srivastava, A., Bhat, C., Jain, S.K. et al. Electronic transport properties of BN sheet on adsorption of ammonia (NH3) gas. J Mol Model 21, 39 (2015). https://doi.org/10.1007/s00894-015-2595-3

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  • DOI: https://doi.org/10.1007/s00894-015-2595-3

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