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Adsorption and dissociation of sulfur-based toxic gas molecules on silicene nanoribbons: a quest for high-performance gas sensors and catalysts

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Abstract

The adsorption behavior of sulfur-based toxic gases (H2S and SO2) on armchair silicene nanoribbons (ASiNRs) was investigated using first-principles density functional theory (DFT). Being a zero band gap material, application of bulk silicene is limited in nanoelectronics, despite its high carrier mobility. By restricting its dimensions into one dimension, construction of nanoribbons, and by introduction of a defect, its band gap can be tuned. Pristine armchair silicene nanoribbons (P-ASiNRs) have a very low sensitivity to gas molecules. Therefore, a defect was introduced by removal of one Si atom, leading to increased sensitivity. To deeply understand the impact of the aforementioned gases on silicene nanoribbons, electronic band structures, density of states, charge transfers, adsorption energies, electron densities, current-voltage characteristics and most stable adsorption configurations were calculated. H2S is dissociated completely into HS and H species when adsorbed onto defective armchair silicene nanoribbons (D-ASiNRs). Thus, D-ASiNR is a likely catalyst for dissociation of the H2S gas molecule. Conversely, upon SO2 adsorption, P-ASiNR acts as a suitable sensor, whereas D-ASiNR provides enhanced sensitivity compared with P-ASiNR. On the basis of these results, D-ASiNR can be expected to be a disposable sensor for SO2 detection as well as a catalyst for H2S reduction.

Comparison of I-V characteristics of pristine and defective armchair silicene nanoribbons with H2S and SO2 adsorbed on them

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Acknowledgments

The authors would like to thank Quantumwise for their valuable support. Walia GK would like to acknowledge University Grants Commission, New Delhi, India, for Senior Research Fellowship.

Funding

This work was supported by Department of Science and Technology (DST) of India Promotion of University Research and Scientific Excellence (PURSE) scheme.

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Authors and Affiliations

  1. Department of Electronics and Communication Engineering, Guru Nanak Dev University, Regional Campus, Ladhewali Road, Jalandhar, Punjab, 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. Adsorption and dissociation of sulfur-based toxic gas molecules on silicene nanoribbons: a quest for high-performance gas sensors and catalysts. J Mol Model 24, 94 (2018). https://doi.org/10.1007/s00894-018-3631-x

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  • DOI: https://doi.org/10.1007/s00894-018-3631-x

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