A first-principles study of the adsorption mechanism of NO<sub>2</sub> on monolayer antimonide phosphide: a highly sensitive and selective gas sensor

Liu, Xiaodong; Guo, Haojie; Wang, Jia; Huang, Qing; Chen, Xianping; Bao, Jiading; Yu, Jiabing

doi:10.1039/d2nj05553h

Cited by 2 publications

(1 citation statement)

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“…Also, compared to the piezoelectric effect of group-V, binary compounds in the α phase, a giant piezoelectric coefficient is revealed in ψ-SbP and ψ-BiP and the band structure calculation shows that the SbP and BiP in ψ phase are semiconductors with direct band gaps of 0.91 and 0.72 eV, respectively. Very recently, Bao et al have studied the adsorption mechanism of different gases, including CO, H 2 S, NH 3 , SO 2 , and NO 2 , on the SbP monolayer by first-principles calculation [48]. They showed that the adsorption energy and charge transfer values of the NO 2 adsorbed system are greater than that of the other four gases, which indicates that the SbP monolayer has more tendency to absorb NO 2 .…”

Section: Introductionmentioning

confidence: 99%

Theoretical investigation of the effect of mole fraction on the electronic and optical properties of a binary armchair antimonene−phosphorene nanoribbon

Allahverdikhani,

Barvestani,

Meshginqalam

2024

Phys. Scr.

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In this work, the electronic and optical properties of a binary armchair antimonene-phosphorene nanoribbon have been studied with variation of the P mole fraction by first principles calculation method based on density functional theory. The calculated cohesive energy shows that the stability of the binary SbP nanoribbon increases by increasing the molar fraction of phosphorus to 100%. We show that the band gap of SbP nanoribbons can be modified by applying different mole fractions. The band gap value of SbP nanoribbon increases firstly up to mole fractions of approximately 50% and then decreases with P mole fractions of 55 to 80% and then increases with mole fractions of 85 to 100%. A direct to indirect and an indirect to direct gap transition occurs at 5 to 75% (except for 35%) and 80 to 100% mole fractions, respectively. The optical properties of the mentioned structures with different mole fractions are analyzed, and it is found that the optical properties of binary SbP nanoribbons changed by P mole fraction, the light absorption peak is mainly concentrated in the ultraviolet region. Comparing with the pure antimonene, the light absorption is significantly enhanced after increasing the mole fraction of phosphorus to 100%. From theoretical point of view, we expect that our results can offer promising applications in electronic and optical nanodevices.

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Section: Introductionmentioning

confidence: 99%

Theoretical investigation of the effect of mole fraction on the electronic and optical properties of a binary armchair antimonene−phosphorene nanoribbon

Allahverdikhani,

Barvestani,

Meshginqalam

2024

Phys. Scr.

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A comprehensive investigation of the sensing properties of different gases on binary antimonene-phosphorene nanoribbons with different mole fractions

Allahverdikhani,

Barvestani,

Meshginqalam

2024

Appl. Phys. A

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A first-principles study of the adsorption mechanism of NO₂ on monolayer antimonide phosphide: a highly sensitive and selective gas sensor

Abstract: A NO2/SbP adsorption system with high adsorption energy (−0.876 eV) and charge transfer value (−0.83 e) is reported.

Cited by 2 publications

References 72 publications

Theoretical investigation of the effect of mole fraction on the electronic and optical properties of a binary armchair antimonene−phosphorene nanoribbon

Theoretical investigation of the effect of mole fraction on the electronic and optical properties of a binary armchair antimonene−phosphorene nanoribbon

A comprehensive investigation of the sensing properties of different gases on binary antimonene-phosphorene nanoribbons with different mole fractions

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A first-principles study of the adsorption mechanism of NO2 on monolayer antimonide phosphide: a highly sensitive and selective gas sensor

Abstract: A NO2/SbP adsorption system with high adsorption energy (−0.876 eV) and charge transfer value (−0.83 e) is reported.

Cited by 2 publications

References 72 publications

Theoretical investigation of the effect of mole fraction on the electronic and optical properties of a binary armchair antimonene−phosphorene nanoribbon

Theoretical investigation of the effect of mole fraction on the electronic and optical properties of a binary armchair antimonene−phosphorene nanoribbon

A comprehensive investigation of the sensing properties of different gases on binary antimonene-phosphorene nanoribbons with different mole fractions

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A first-principles study of the adsorption mechanism of NO₂ on monolayer antimonide phosphide: a highly sensitive and selective gas sensor