A theoretical study of atmospheric pollutant NO2 on as-doped monolayer WS2 based on DFT method

Hou, Shuhan; Wang, Zhaokun; Yang, Huiru; Jiang, Jing; Gao, Chenshan; Liu, Yu-Fei; Tang, Xiaosheng; Chen, Xianping

doi:10.1016/j.physe.2022.115446

Cited by 12 publications

(9 citation statements)

References 58 publications

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“…The Bader charge analysis confirms the acceptor nature of the NO 2 molecule. 67,68 The atomic insight of NO 2 adsorption on the 2D-QC/WS 2 structure at different sites of QCs like the Al atom site, Co atom site, Fe atom site, Ni atoms site, and Cu atom site is shown in Fig. 7(a-e verified the charge transfer analyzed using the Bader charge analysis, as shown in Fig.…”

Section: Sensing Mechanismmentioning

confidence: 99%

1T and 2H mixed phase WS₂ nanoflakes decorated with quasicrystal nanosheets for NO₂ sensors

Kumar,

Khan,

Mishra

et al. 2023

J. Mater. Chem. C

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Section: Sensing Mechanismmentioning

confidence: 99%

1T and 2H mixed phase WS₂ nanoflakes decorated with quasicrystal nanosheets for NO₂ sensors

Kumar,

Khan,

Mishra

et al. 2023

J. Mater. Chem. C

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“…The study in [ 308 ] shows that Ru-doping increases the sensitivity of WS 2 -based sensors to CO even at high relative ambient humidity. Finally, we note that, similar to MoS 2 , also WS 2 -based sensors have been heavily studied using first principles calculations, specifically to study the influence of different atomic metal doping on improving the sensitivity and selectivity towards desired gases [ 309 , 310 , 311 , 312 , 313 ]. However, these studies will require confirmation with experiments and much work is still required to enable a stable fabrication of these films.…”

Section: Two-dimensional-material-based Gas Sensing Filmsmentioning

confidence: 99%

Application of Two-Dimensional Materials towards CMOS-Integrated Gas Sensors

Filipovic

Selberherr

2022

Nanomaterials

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During the last few decades, the microelectronics industry has actively been investigating the potential for the functional integration of semiconductor-based devices beyond digital logic and memory, which includes RF and analog circuits, biochips, and sensors, on the same chip. In the case of gas sensor integration, it is necessary that future devices can be manufactured using a fabrication technology which is also compatible with the processes applied to digital logic transistors. This will likely involve adopting the mature complementary metal oxide semiconductor (CMOS) fabrication technique or a technique which is compatible with CMOS due to the inherent low costs, scalability, and potential for mass production that this technology provides. While chemiresistive semiconductor metal oxide (SMO) gas sensors have been the principal semiconductor-based gas sensor technology investigated in the past, resulting in their eventual commercialization, they need high-temperature operation to provide sufficient energies for the surface chemical reactions essential for the molecular detection of gases in the ambient. Therefore, the integration of a microheater in a MEMS structure is a requirement, which can be quite complex. This is, therefore, undesirable and room temperature, or at least near-room temperature, solutions are readily being investigated and sought after. Room-temperature SMO operation has been achieved using UV illumination, but this further complicates CMOS integration. Recent studies suggest that two-dimensional (2D) materials may offer a solution to this problem since they have a high likelihood for integration with sophisticated CMOS fabrication while also providing a high sensitivity towards a plethora of gases of interest, even at room temperature. This review discusses many types of promising 2D materials which show high potential for integration as channel materials for digital logic field effect transistors (FETs) as well as chemiresistive and FET-based sensing films, due to the presence of a sufficiently wide band gap. This excludes graphene from this review, while recent achievements in gas sensing with graphene oxide, reduced graphene oxide, transition metal dichalcogenides (TMDs), phosphorene, and MXenes are examined.

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“…Based on the analysis of state density (DOS) and charge density difference (CDD), it is shown that Ir decorated MoS 2 has a great prospect as a gas sensor for dissolved gas detection . Hou et al calculated the correlation properties of CO, CO 2 , N 2 , NO, NO 2 , and O 2 before and after adsorption by pure and doped (Si, P, Se, Te, and As) WS 2 monolayers by density functional theory (DFT). According to the calculation results, P and As-doped WS 2 monolayers were a promising sensing material .…”

Section: Introductionmentioning

confidence: 99%

“…Hou et al calculated the correlation properties of CO, CO 2 , N 2 , NO, NO 2 , and O 2 before and after adsorption by pure and doped (Si, P, Se, Te, and As) WS 2 monolayers by density functional theory (DFT). According to the calculation results, P and As-doped WS 2 monolayers were a promising sensing material . Cheng et al investigated the adsorption properties of toxic gases (HCN, Cl 2 , NH 3 , and NO 2 ) on two-dimensional WSe 2 doped with transition metals (TM = Mo, Ag).…”

Section: Introductionmentioning

confidence: 99%

“…According to the calculation results, P and As-doped WS 2 monolayers were a promising sensing material. 26 Cheng et al 27 investigated the adsorption properties of toxic gases (HCN, Cl 2 , NH 3 , and NO 2 ) on two-dimensional WSe 2 doped with transition metals (TM = Mo, Ag). The results demonstrate that WSe 2 doped with transition metals is a promising candidate for gas-sensing applications in detecting toxic gases.…”

Section: ■ Introductionmentioning

confidence: 99%

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Adsorption and Gas-Sensing Performance of the Small-Molecule Gas on ZrSe₂ Monolayers: A First-Principles Study

et al. 2023

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The adsorption of five small gas molecules (CO, CO 2 , NO, NO 2 , and NH 3 ) on transition metal (TM)-modified ZrSe 2 monolayers (Au-ZrSe 2 and Pt-ZrSe 2 ) are studied based on first principles. The adsorption structure, adsorption energy (E ads ), electron transfer (Q t ), and density of states (DOS) with intrinsic ZrSe 2 , Au-ZrSe 2 , and Pt-ZrSe 2 monolayers are discussed, and their sensing performance is evaluated. The results show that the electrical conductivity of ZrSe 2 is obviously increased after Au and Pt atom modification. The intrinsic ZrSe 2 adsorbs the five kinds of gas molecules weakly, while ZrSe 2 modified by the Au or Pt atom improves the adsorption of the gas molecules in different degrees. Au-ZrSe 2 has the best adsorption effect on NO 2 gas molecules, while Pt-ZrSe 2 shows strong sensitivity to CO gas molecules. Moreover, Au-ZrSe 2 and Pt-ZrSe 2 are of great significance for the adsorption sensing mechanism and also offer prospective materials for the advancement of gas-sensitive sensors.

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A theoretical study of atmospheric pollutant NO2 on as-doped monolayer WS2 based on DFT method

Cited by 12 publications

References 58 publications

1T and 2H mixed phase WS₂ nanoflakes decorated with quasicrystal nanosheets for NO₂ sensors

1T and 2H mixed phase WS₂ nanoflakes decorated with quasicrystal nanosheets for NO₂ sensors

Application of Two-Dimensional Materials towards CMOS-Integrated Gas Sensors

Adsorption and Gas-Sensing Performance of the Small-Molecule Gas on ZrSe₂ Monolayers: A First-Principles Study

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A theoretical study of atmospheric pollutant NO2 on as-doped monolayer WS2 based on DFT method

Cited by 12 publications

References 58 publications

1T and 2H mixed phase WS2 nanoflakes decorated with quasicrystal nanosheets for NO2 sensors

1T and 2H mixed phase WS2 nanoflakes decorated with quasicrystal nanosheets for NO2 sensors

Application of Two-Dimensional Materials towards CMOS-Integrated Gas Sensors

Adsorption and Gas-Sensing Performance of the Small-Molecule Gas on ZrSe2 Monolayers: A First-Principles Study

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Product

Resources

About

1T and 2H mixed phase WS₂ nanoflakes decorated with quasicrystal nanosheets for NO₂ sensors

1T and 2H mixed phase WS₂ nanoflakes decorated with quasicrystal nanosheets for NO₂ sensors

Adsorption and Gas-Sensing Performance of the Small-Molecule Gas on ZrSe₂ Monolayers: A First-Principles Study