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    Zhao Jun, Yao Can, Zeng Hui
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    • The adsorption properties of toxic gases on the surface of low-dimensional nanomaterials are a research hot topic and key issue for developing semiconductor sensors to detect toxic gas molecules. Recently, a novel orthorhombic BN monolayer has attracted extensive attention from researchers. Using first principles calculations, we investigate the adsorption properties of typical toxic gas molecules, such as CO, H 2S, NH 3, NO, NO 2, and SO 2molecules, on the surface of two-dimensional (2D) orthorhombic BN monolayer adsorption. The calculated adsorption energy show that the adsorptions of the above six molecules on the surface of BN monolayer are energy-favorable exothermic processes. It is found that NO 2and NH 3molecules are of chemical adsorption, while other systems are of physical adsorption, and NO adsorbing system exhibits a spin-polarized electronic band structure. The calculated density of states reveals that the adsorption of NO molecule and SO 2molecule have significant influences on the electronic structure near the Fermi level. Moreover, the adsorption of the NO 2molecule on the substrate exhibits remarkable variation of the work function, suggesting that the o-BN monolayer possesses excellent selectivity and sensitivity to NO 2molecule. In addition, we use first principles combined with non-equilibrium Green’s function to simulate the electrical transport properties of monolayered o-BN semiconductor based nanodevice with adsorption of typical toxic gas molecules. The I-V bcurve shows that the current through the nanodevice is 6500 nA for the NO 2molecule adsorbing system under 1 V bias voltage. The calculation results reveal that the adsorption of NO 2molecule on the o-BN monolayer can significantly enhance its electrical transport performance, and the o-BN monolayer possesses excellent sensitivity and selectivity to the NO 2gas molecule. The work function and the charge transfer can be effectively manipulated by tensile strain, indicating its potential application in anisotropic electronics. Our results indicate that the o-BN monolayer has excellent adsorption performance to toxic gases, showing its practical application in capturing toxic gas molecules as a gas sensor in future.
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      • $ {E}_{{\mathrm{a}}{\mathrm{d}}} $/eV d Q/e
        CO –0.151 2.999 0.032
        H2S –0.186 2.488 0.014
        NH3 –0.222 1.762 –0.102
        NO –0.258 2.284 0.133
        NO2 –0.893 1.679 0.780
        SO2 –0.380 2.922 0.165
        DownLoad: CSV

        Gas
        molecule
        Temperature/K
        300 400 500 600
        CO 3.44×10–11 7.99×10–12 3.33×10–12 1.85×10–12
        H2S 1.33×10–10 2.20×10–11 7.49×10–12 3.65×10–12
        NH3 5.36×10–10 6.26×10–11 1.73×10–11 7.32×10–12
        NO 2.16×10–9 1.78×10–10 3.98×10–11 1.47×10–11
        NO2 100.13 0.02 1.00×10–4 3.16×10–6
        SO2 2.42×10–7 6.13×10–9 6.76×10–10 1.55×10–10
        DownLoad: CSV

        Adsorbed gas $ \varPhi $/eV $ {{\Delta }}\varPhi $/eV S/%
        CO 4.141 0.032 0.78
        H2S 4.465 0.356 8.66
        NH3 4.203 0.094 2.29
        NO 4.103 –0.006 0.15
        NO2 5.366 1.257 30.59
        SO2 4.599 0.450 10.95
        DownLoad: CSV
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      Metrics
      • Abstract views:743
      • PDF Downloads:37
      • Cited By:0
      Publishing process
      • Received Date:08 October 2023
      • Accepted Date:13 May 2024
      • Available Online:21 May 2024
      • Published Online:20 June 2024

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