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- Title:
From Fundamental to CO2 and COCl2 Gas Sensing Properties of Pristine and Defective Si2BN Monolayer
- Document type:
- Zeitschriftenaufsatz
- Author(s):
- S. Thomas, A.K. Madam, M.A. Zaeem
- Abstract:
- The capability of Si2BN monolayer (Si2BN-ML) in sensing CO2 and COCl2 molecules is investigated by analyzing the structural, electronic, mechanical and gas sensing properties of defect-free and defective Si2BN-ML. Electronic property analysis revealed that Si2BN-ML retains its metallicity in presence of vacancy defects. The computed vacancy formation energy of Si, B and N monovacancies are 3.25 eV, 2.27 eV and 2.55 eV, respectively, indicating that B monovacancy is thermodynamically more favourable to occur. Besides, both pristine and defective Si2BN-ML show a good mechanical stability. To validate the gas sensing properties, the adsorption energy and charge transfer are analysed, showing that both pristine and defective Si2BN-ML receives considerable charges from the CO2 and COCl2 molecules via a stable physisorption process. The work function analysis revealed that the minute increase (< 0.10 eV) is responsible for the enhanced selectivity and sensitivity of Si2BN-ML structures in detecting CO2 and COCl2 molecules. The low adsorption energies of both CO2 and COCl2 gas molecules during the interaction with Si2BN-ML signifies the possibility of a large number of adsorption-desorption cycles with an ultra-low recovery time, 0.174 ns for CO2 and 0.016 ns for COCl2, suitable for efficient gas sensing applications.
- Journal title:
- Phys. Chem. Chem. Phys., Accepted Manuscript 2022-01
- Year:
- 2022
- Year / month:
- 2022-01
- Quarter:
- 1. Quartal
- Month:
- Jan
- Language:
- en
- Fulltext / DOI:
- doi:10.1039/D1CP05590A
- WWW:
- https://pubs.rsc.org/en/content/articlehtml/2022/cp/d1cp05590a
- Publisher:
- Royal Society of Chemistry RSC
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