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First principle study of adsorption of boron-halogenated system on pristine graphyne

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Abstract

To ensure the possibility of using graphyne as a gas sensor, we have studied the adsorption of boron-halogenated system on pristine graphyne with the help of density functional theory using generalized gradient approximation. Depending on binding energy the most stable orientation, adsorption strength and optimal distance between the above mention molecules and graphyne surface have been determined. The band gap of graphyne slightly increases with the adsorption of the boron-halogenated system. The graphyne system behaves as n-type semiconductor when it interacts with BI3 and BCl3 molecules, and it behaves as p-type semiconductor when interaction with BF3 molecule takes place. Our result reveals that the electronic properties of pristine graphyne are highly influenced by the adsorption of boron-halogenated molecule. We have observed that pristine graphyne has zero electric dipole moment, but with the interaction of boron-halogenated molecule, a significant change in the electric dipole moment takes place. Hence, by measuring the electric dipole moment change, graphyne-based gas sensor can be design for the detection of above-mentioned molecules.

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Acknowledgments

Dr. U. Sarkar thanks International Centre for Theoretical Physics, Trieste, Italy, for hosting him as a regular associate.

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Authors and Affiliations

  1. Department of Physics, Assam University, Silchar, Assam, 788011, India

    Jyotirmoy Deb, Barnali Bhattacharya, Ngangbam Bedamani Singh & Utpal Sarkar

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  1. Jyotirmoy Deb
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  2. Barnali Bhattacharya
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  3. Ngangbam Bedamani Singh
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  4. Utpal Sarkar
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Correspondence to Utpal Sarkar.

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Deb, J., Bhattacharya, B., Singh, N.B. et al. First principle study of adsorption of boron-halogenated system on pristine graphyne. Struct Chem 27, 1221–1227 (2016). https://doi.org/10.1007/s11224-016-0747-4

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