First‐Principles Investigation of NO Molecule Adsorption on As6/Sb6 and Sb6/Bi6 Lateral Heterostructures

Yang, Diya; Fang, Dan; Wang, Dengkui; Li, Jinhua; Zhai, Yingjiao; Chu, Xueying; Wang, Dandan; Wang, Xiaohua; Yan, Hongxia; Fang, Xuan

doi:10.1002/pssr.202300184

Cited by 3 publications

(2 citation statements)

References 42 publications

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“…The calculated lattice constants for the monolayers As, Sb, and Bi are 3.81 Å, 4.38 Å, and 4.58 Å, respectively. In our previous research within the research group, we evaluated the stability of all structures involved from the perspective of formation energy, demonstrating that the structures can exist spontaneously in a stable manner [ 44 , 45 , 46 ]. After optimization calculation, we found that the most stable adsorption sites of NO and NO 2 molecules on these three materials were located above the interface.…”

Section: Resultsmentioning

confidence: 99%

Adsorption Behavior of NO and NO2 on Two-Dimensional As, Sb, and Bi Materials: First-Principles Insights

Zhang,

Chen,

Fang

et al. 2024

Materials

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To address the most significant environmental challenges, the quest for high-performance gas sensing materials is crucial. Among numerous two-dimensional materials, this study investigates the gas-sensitive capabilities of monolayer As, Sb, and Bi materials. To compare the gas detection abilities of these three materials, we employ first-principles calculations to comprehensively study the adsorption behavior of NO and NO2 gas molecules on the material surfaces. The results indicate that monolayer Bi material exhibits reasonable adsorption distances, substantial adsorption energies, and significant charge transfer for both NO and NO2 gases. Therefore, among the materials studied, it demonstrates the best gas detection capability. Furthermore, monolayer As and Sb materials exhibit remarkably high capacities for adsorbing NO and NO2 gas molecules, firmly interacting with the gas molecules. Gas adsorption induces changes in the material’s work function, suggesting the potential application of these two materials as catalysts.

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Section: Resultsmentioning

confidence: 99%

Adsorption Behavior of NO and NO2 on Two-Dimensional As, Sb, and Bi Materials: First-Principles Insights

Zhang,

Chen,

Fang

et al. 2024

Materials

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“…Chaurasiya et al effectively improved the adsorption strength of NO 2 and NO on MoSSe by introducing defects [18]. When a single homogenous material does not perform well in a device, it's a smart idea to introduce a heterojunction instead [19][20][21][22]. At present, the research on heterojunctions formed by MoSSe and other materials as gas sensing materials has not been carried out.…”

Section: Introductionmentioning

confidence: 99%

Adsorption of NO and NO₂ on MoSeS/GaN heterojunction: a first-principles study

Chen,

Pang,

Zhang

et al. 2024

Phys. Scr.

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The adsorption behaviors of gas molecules such as Cl2, CO, NO, NO2 and SO2 on MoSSe/GaN, as well as their adsorption energies, charge transfer and adsorption distances were investigated based on the first-principles calculation. The large adsorption energies of Cl2, NO, NO2 and SO2 on MoSSe/GaN indicate that the gas molecules have strong interaction forces with MoSSe/GaN. Probing the changes in the electronic structure, the adsorption of NO and NO2 on MoSSe/GaN introduces magnetism into their systems and reduces the band gaps. The magnetism mainly originates from the O atoms in NO and NO2, while the decrease of the band gap is due to the hybridization of orbitals near the bottom of the conduction band and the top of the valence band with the p orbitals of Ga atoms in MoSSe/GaN. This suggests that MoSSe/GaN can be applied to detect NO and NO2 gas molecules and has potential as a semiconductor gas sensor for this gas.

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Adjustment in phonon scattering through doping to boosting the Near-IR photoresponse performance of p-type SnSe nanosheets

Wang,

Liu,

Jiang

et al. 2024

Materials Today Nano

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First‐Principles Investigation of NO Molecule Adsorption on As₆/Sb₆ and Sb₆/Bi₆ Lateral Heterostructures

Cited by 3 publications

References 42 publications

Adsorption Behavior of NO and NO2 on Two-Dimensional As, Sb, and Bi Materials: First-Principles Insights

Adsorption Behavior of NO and NO2 on Two-Dimensional As, Sb, and Bi Materials: First-Principles Insights

Adsorption of NO and NO₂ on MoSeS/GaN heterojunction: a first-principles study

Adjustment in phonon scattering through doping to boosting the Near-IR photoresponse performance of p-type SnSe nanosheets

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First‐Principles Investigation of NO Molecule Adsorption on As6/Sb6 and Sb6/Bi6 Lateral Heterostructures

Cited by 3 publications

References 42 publications

Adsorption Behavior of NO and NO2 on Two-Dimensional As, Sb, and Bi Materials: First-Principles Insights

Adsorption Behavior of NO and NO2 on Two-Dimensional As, Sb, and Bi Materials: First-Principles Insights

Adsorption of NO and NO2 on MoSeS/GaN heterojunction: a first-principles study

Adjustment in phonon scattering through doping to boosting the Near-IR photoresponse performance of p-type SnSe nanosheets

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First‐Principles Investigation of NO Molecule Adsorption on As₆/Sb₆ and Sb₆/Bi₆ Lateral Heterostructures

Adsorption of NO and NO₂ on MoSeS/GaN heterojunction: a first-principles study