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Density-functional study of hydrogen cyanide adsorption on silicene nanoribbons

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Abstract

Adsorption of toxic hydrogen cyanide gas (HCN) on armchair silicene nanoribbons (ASiNRs) is investigated by the first principles method using density functional theory (DFT) to compute geometric, electronic, and transport properties. Two variants of ASiNRs are considered: pristine ASiNR (P-ASiNR) and defective ASiNR (D-ASiNR), which is created by introducing a vacancy in P-ASiNR by removal of a Si atom. Total energy optimizations are used to find the most stable structures. The calculated results reveal that although HCN is physisorbed in both variants, sensitivity in the case of D-ASiNR is sufficiently enhanced owing to more adsorption energy and charge transfer between the ASiNR-gas complex. Also, the inspection of current-voltage characteristics demonstrates that the introduction of defect has considerably increased the conductivity of ASiNR. Hence, D-ASiNR may be used as a promising sensor for HCN gas.

Transmission eigenstates of (a) Pristine ASiNR (b) Defective ASiNR after HCN adsorption

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Acknowledgments

The authors would like to thank Quantumwise for their valuable support. The corresponding author wants to acknowledge the University Grants Commission, New Delhi, India, for Senior Research Fellowship. This study was funded by the Department of Science & Technology (DST) of India - Promotion of University Research and Scientific Excellence (PURSE) scheme.

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  1. Department of Electronics and Communication Engineering, Guru Nanak Dev University, Regional Campus, Jalandhar, 144007, India

    Gurleen Kaur Walia & Deep Kamal Kaur Randhawa

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  1. Gurleen Kaur Walia
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  2. Deep Kamal Kaur Randhawa
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Correspondence to Gurleen Kaur Walia.

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Walia, G.K., Randhawa, D.K.K. Density-functional study of hydrogen cyanide adsorption on silicene nanoribbons. J Mol Model 24, 242 (2018). https://doi.org/10.1007/s00894-018-3782-9

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