First-principles study of pristine and metal decorated blue phosphorene for sensing toxic H2S, SO2 and NO2 molecules

Chen, Guoxiang; Li, Hanxiao; Chen, Xiao‐Na; An, Geon‐Hyoung; Zhang, Jianmin

doi:10.1007/s00339-020-04249-z

Cited by 5 publications

(3 citation statements)

References 60 publications

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“…Blue phosphorene also exhibits a fundamental indirect band gap of about 2 eV, which can be modified to a direct band gap through doping [ 330 ]. Blue phosphorene has been studied as a medium for gas sensing using first principles calculations in several studies [ 330 , 331 , 332 ]. First principles studies suggest that blue phosphorene can be an effective gas sensor using its pristine surface [ 333 ] in addition to an increased adsorption and sensitivity potential of phosphorus vacancy sites [ 327 ].…”

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

confidence: 99%

“…First principles studies suggest that blue phosphorene can be an effective gas sensor using its pristine surface [ 333 ] in addition to an increased adsorption and sensitivity potential of phosphorus vacancy sites [ 327 ]. Further studies suggest that specific doping can improve sensitivity and selectivity towards desired molecules [ 330 , 332 ]. Recent research suggest that covalent bonds do not form between small gas molecules (e.g., H 2 O, SO 2 , NH 3 , H 2 S, O 2 ) on pristine blue phosphorene and that physical adsorption takes place.…”

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

confidence: 99%

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

confidence: 99%

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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“…Chemical sensors based on new 2D materials have been widely researched and applied in electrical equipment fault diagnosis and environmental gas monitoring, such as metal nitrides, transitional metal dichalcogenides, etc. [14][15][16][17]. New 2D materials containing main group III and V elements have become a hot spot of research attention since the appearance of black phosphene materials [18,19].…”

Section: Introductionmentioning

confidence: 99%

Adsorption Mechanism of SO2 on Transition Metal (Pd, Pt, Au, Fe, Co and Mo)-Modified InP3 Monolayer

2022

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Using the first-principles theory, this study explored the electronic behavior and adsorption effect of SO2 on an InP3 monolayer doped with transition metal atoms (Pd, Pt, Au, Fe, Co and Mo). Through calculation and analysis, the optimum doping sites of TM dopants on the InP3 monolayer were determined, and the adsorption processes of SO2 by TM-InP3 monolayers were simulated. In the adsorption process, all TM-InP3 monolayers and SO2 molecules were deformed to some extent. All adsorption was characterized as chemical adsorption, and SO2 acted as an electron acceptor. Comparing Ead and Qt, the order of the SO2 adsorption effect was Mo-InP3 > Fe-InP3 > Co-InP3 > Pt-InP3 > Pd-InP3 > Au-InP3. Except for the Au atom, the other five TM atoms as dopants all enhanced the adsorption effect of InP3 monolayers for SO2. Furthermore, the analysis of DCD and DOS further confirmed the above conclusions. Based on frontier orbital theory analysis, it is revealed that the adsorption of SO2 reduces the conductivity of TM-InP3 monolayers to different degrees, and it is concluded that Pd-InP3, Pt-InP3, Fe-InP3 and Mo-InP3 monolayers have great potential in the application of SO2 resistive gas sensors. This study provides a theoretical basis for further research on TM-InP3 as a SO2 sensor.

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Adsorption properties of sulfurous gas based on Fe, Co, Ni decorated SbP monolayer: A first-principles study

Li,

Wang

et al. 2023

Computational and Theoretical Chemistry

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First-principles study of pristine and metal decorated blue phosphorene for sensing toxic H2S, SO2 and NO2 molecules

Cited by 5 publications

References 60 publications

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

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

Adsorption Mechanism of SO2 on Transition Metal (Pd, Pt, Au, Fe, Co and Mo)-Modified InP3 Monolayer

Adsorption properties of sulfurous gas based on Fe, Co, Ni decorated SbP monolayer: A first-principles study

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