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Electronic and transport properties of silicene-based ammonia nanosensors: an ab initio study

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Abstract

Using density functional theory (DFT) and non-equilibrium Green’s function (NEGF) formalism, the electronic and transport properties of ammonia (NH3) molecule adsorbed on armchair silicene nanoribbons (ASiNRs) are calculated. Different variants of ASiNR have been considered viz. pristine, defective, Al-doped, and P-doped. It has been observed that though the pristine ASiNR is not much sensitive to this gas molecule, but its sensitivity can be drastically enhanced by introducing defects and dopants. NH3 gas molecule exhibits stronger adsorption on ASiNRs with addition of defect and dopants. The findings are suggestive of defective and Al-doped ASiNRs being more suitable as sensors for NH3 owing to the strong adsorption and large charge transfer of the gas molecule with these ASiNR variants whereas NH3 exhibits physisorption on pristine and P-doped ASiNRs possessing minimal adsorption energy and charge transfer as well. Defective ASiNRs are found to exhibit the strongest adsorption of all resulting in higher current as well. The study indicates that modified ASiNRs are potential candidates for nanoelectronic NH3 gas sensors.

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Funding

We gratefully acknowledge funding support from Department of Science and 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 Junior 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. Electronic and transport properties of silicene-based ammonia nanosensors: an ab initio study. Struct Chem 29, 257–265 (2018). https://doi.org/10.1007/s11224-017-1025-9

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  • DOI: https://doi.org/10.1007/s11224-017-1025-9

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