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Gas-sensing properties of armchair silicene nanoribbons towards carbon-based gases with single-molecule resolution

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Abstract

Using non-equilibrium Green’s function (NEGF) formalism combined with first-principle density functional theory (DFT), we explore the nature of adsorption of carbon-based gases and the resulting structural, electronic (band structure, density of states, Mulliken population, and electron density), and transport properties (current-voltage characteristics and transmission eigenstates) on pure and defected armchair silicene nanoribbons (ASiNRs) for sensing applications. It is observed that CH4 and CO2 are weakly adsorbed on pristine (P-ASiNR) as well as defective (D-ASiNR) nanoribbons owing to their low adsorption energy and charge transfer, thereby exhibiting low sensitivity and high recoverability. On the other hand, CO is chemisorbed on both nanoribbons exhibiting greater adsorption energy and current, thereby having more sensitivity and more recovery time. Mulliken population analysis reports that a significant amount of charge transfer prevails between ASiNR and gas molecules, validating our results for adsorption energies of the systems. CO2 and CO donates charge to the ASiNR, showcasing their electron-donating nature; contrariwise, CH4 behaves as electron-withdrawing gas by accepting electronic charge from ASiNRs. Our calculations reveal that introduction of vacancy defect increases the sensitivity significantly which is promising for future gas-sensing applications as well.

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Funding

We gratefully acknowledge funding support from Department of Science & Technology (DST) of India—Promotion of University Research and Scientific Excellence (PURSE) scheme. The authors would also like to thank Quantumwise for their valuable support. Walia GK wants to acknowledge University Grants Commission, New Delhi, India, for Senior Research Fellowship.

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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. Gas-sensing properties of armchair silicene nanoribbons towards carbon-based gases with single-molecule resolution. Struct Chem 29, 1893–1902 (2018). https://doi.org/10.1007/s11224-018-1170-9

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  • DOI: https://doi.org/10.1007/s11224-018-1170-9

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