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Abstract

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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Corresponding author:Zhao Jun,zhaojun@njupt.edu.cn; Zeng Hui,zenghui@njust.edu.cn

Funds:Project supported by the National Natural Science Foundation of China (Grant Nos. 62174088, 62371238).

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Cited By

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	$ {E}_{{\mathrm{a}}{\mathrm{d}}} $/eV	d/Å	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

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Gas molecule	Temperature/K
Gas molecule	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

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