Gas (CO and NO) adsorption and sensing based on transition metals functionalized Janus MoSSe

Wu, Pengfei; Cui, Zhen; Qi, Li; Ding, Yingchun

doi:10.1016/j.apsusc.2021.150509

Cited by 20 publications

(4 citation statements)

References 75 publications

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“…Therefor, the development of highly efficient sensors is one of the most active area of research nowadays. The exceptional electronics properties and edge reactivity of 2D material makes them a good candidate for detection of gas molecule at very low concentration [37,38,39,40]. GaN nanoribbons exhibit wide band gap and a promising material for optoelectronic and high power applications.…”

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confidence: 99%

First-principles predictions of tunable half metallicity in zigzag GaN nanoribbons with possible applications in CO detection and spintronics

Yogi¹,

Jha²,

Shukla³

et al. 2022

J. Phys. D: Appl. Phys.

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Based on systematic ﬁrst-principles density-functional theory (DFT) simulations, we predict that the zigzag GaN nanoribbons (ZGaNNR) can be used both as highly eﬃcient CO detectors as well as spin ﬁlters. Our calculations, performed both on inﬁnitely long nanoribbons, and also on ﬁnite strands, suggest that: (a) CO binds strongly at the edges of ZGaNNRs, and (b) that several of the resultant conﬁgurations exhibit half-metallic behavior. We considered various edge-passivation sites and found that all the resultant structures are thermodynamically stable. The metallic, half-metallic, and semiconducting conﬁgurations are observed as a function of CO passivation coverage. We also compute the current-voltage (I-V) characteristics of various structures using the Landauer formalism, and ﬁnd that the devices made up of half-metallic conﬁgurations act as highly-eﬃcient spin ﬁlters. The eﬀect of CO concentration is also investigated which suggests a viable way to not just tune the electronic band gap of ZGaNNRs, but also their half metallicity. Our simulations thus suggest a new direction of research for possible device applications of III-V heterostructures.

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confidence: 99%

First-principles predictions of tunable half metallicity in zigzag GaN nanoribbons with possible applications in CO detection and spintronics

Yogi¹,

Jha²,

Shukla³

et al. 2022

J. Phys. D: Appl. Phys.

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“…10 To address these drawbacks, new adsorbent materials with large adsorption capacity, high selectivity, 11,12 low energy consumption, reusability 13,14 and structural stability are needed. [15][16][17][18][19][20] Metal-organic frameworks (MOFs), 21,22 covalent organic frameworks (COFs), 23 hexagonal boron nitride (h-BN), 24 AIN nanostructures, 25,26 and 2D solid materials such as graphene, 27 graphene-like materials, 28 porous carbon materials, and polymers 29,30 are dominant CO 2 adsorbents.…”

Section: Introductionmentioning

confidence: 99%

Charge-controlled switchable CO₂ capture and gas separation using BC₃ nanosheets

Guo

Kang

Gao

et al. 2023

Phys. Chem. Chem. Phys.

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“…Between the chalcogenide layers, the bifacial monolayer disrupts the off-plane mirror-image symmetry, producing an electric dipole moment. − The Janus TMD’s electrical, magnetic, and adsorption characteristics are impacted by its intrinsic dipole moment . For example, there are differences in the performance of gas adsorption on different sides. − …”

Section: Introductionmentioning

confidence: 99%

Adsorption and Sensing of NO₂, SO₂, and NH₃ on a Janus MoSeTe Monolayer Decorated with Transition Metals (Fe, Co, and Ni): A First-Principles Study

Lin,

Xue,

et al. 2023

Langmuir

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This paper reports the adsorption of toxic gases (NO 2 , SO 2 , and NH 3 ) on a MoSeTe structure based on first principles. It was found that the gas (NO 2 , SO 2 , and NH 3 ) adsorption on a pure MoSeTe monolayer was weak; however, the adsorption performance of these gas molecules on transitionmetal-atom-supported MoSeTe monolayers (TM−MoSeTe) was better than that on pure MoSeTe monolayers. In addition, there was more charge transfer between gas molecules and TM− MoSeTe. By comparing the adsorption energy and charge transfer values, the trend of adsorption energy and charge transfer in the adsorption of NO 2 and SO 2 was determined to be Fe−MoSeTe > Co−MoSeTe > Ni−MoSeTe. For the adsorption of NH 3 , the effect trend was as follows: Co−MoSeTe > Ni−MoSeTe > Fe− MoSeTe. Finally, by comparing their response times, the better gas sensor was selected. The Ni−MoSeTe system is suitable for NO 2 gas sensors, and the Fe−MoSeTe and Co−MoSeTe systems are suitable for SO 2 gas sensors. The Fe−MoSeTe, Co−MoSeTe, and Ni−MoSeTe systems are all suitable for NH 3 gas sensors. Janus transition-metal dichalcogenides have the potential to be used as gassensing and scavenging materials.

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Gas (CO and NO) adsorption and sensing based on transition metals functionalized Janus MoSSe

Cited by 20 publications

References 75 publications

First-principles predictions of tunable half metallicity in zigzag GaN nanoribbons with possible applications in CO detection and spintronics

First-principles predictions of tunable half metallicity in zigzag GaN nanoribbons with possible applications in CO detection and spintronics

Charge-controlled switchable CO₂ capture and gas separation using BC₃ nanosheets

Adsorption and Sensing of NO₂, SO₂, and NH₃ on a Janus MoSeTe Monolayer Decorated with Transition Metals (Fe, Co, and Ni): A First-Principles Study

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Gas (CO and NO) adsorption and sensing based on transition metals functionalized Janus MoSSe

Cited by 20 publications

References 75 publications

First-principles predictions of tunable half metallicity in zigzag GaN nanoribbons with possible applications in CO detection and spintronics

First-principles predictions of tunable half metallicity in zigzag GaN nanoribbons with possible applications in CO detection and spintronics

Charge-controlled switchable CO2 capture and gas separation using BC3 nanosheets

Adsorption and Sensing of NO2, SO2, and NH3 on a Janus MoSeTe Monolayer Decorated with Transition Metals (Fe, Co, and Ni): A First-Principles Study

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Charge-controlled switchable CO₂ capture and gas separation using BC₃ nanosheets

Adsorption and Sensing of NO₂, SO₂, and NH₃ on a Janus MoSeTe Monolayer Decorated with Transition Metals (Fe, Co, and Ni): A First-Principles Study