Thomas, S.Madam, A.K.Asle Zaeem, M.2026-02-042022Physical Chemistry Chemical Physics, 2022, 24, 7, pp. 4394-440614639076https://doi.org/10.1039/d1cp05590ahttps://idr.nitk.ac.in/handle/123456789/22676In this work, the capability of Si<inf>2</inf>BN monolayers (Si<inf>2</inf>BN-MLs) to sense CO<inf>2</inf> and COCl<inf>2</inf> molecules was investigated by analyzing the structural, electronic, mechanical and gas sensing properties of defect-free and defective Si<inf>2</inf>BN-ML structures. Electronic property analysis revealed that the Si<inf>2</inf>BN-ML retains its metallicity in the presence of vacancy defects. The computed vacancy formation energies of Si, B and N monovacancies are 3.25 eV, 2.27 eV and 2.55 eV, respectively, which indicate that the B monovacancy is thermodynamically more feasible. Besides, both pristine and defective Si<inf>2</inf>BN-ML structures show good mechanical stability. To validate the gas sensing properties, the adsorption energy and charge transfer were analysed, showing that both pristine and defective Si<inf>2</inf>BN-ML structures receive considerable charges from the CO<inf>2</inf> and COCl<inf>2</inf> molecules via a stable physisorption process. The work function analysis revealed that a minute increase <0.10 eV is responsible for the enhanced selectivity and sensitivity of Si<inf>2</inf>BN-ML structures in detecting CO<inf>2</inf> and COCl<inf>2</inf> molecules. The low adsorption energies of both CO<inf>2</inf> and COCl<inf>2</inf> gas molecules during the interaction with Si<inf>2</inf>BN-ML structures signify the possibility of a large number of adsorption-desorption cycles with an ultra-low recovery time, 0.174 ns for CO<inf>2</inf> and 0.016 ns for COCl<inf>2</inf>, suitable for efficient gas sensing applications. © the Owner Societies.Carbon dioxideCharge transferChemical detectionChlorine compoundsDefectsElectronic propertiesGas detectorsGasesMechanical stabilityMoleculesMonolayersPhysisorptionAdsorption energiesDefect-freeElectronic sensingGas sensing propertiesMechanical sensingMetallicitiesMonovacanciesProperty analysisStructural sensingVacancy DefectsSilicon compounds