C3N monolayers as promising candidates for NO2 sensors

Ma, Dongwei; Zhang, Jing; Li, Xinxin; He, Chaozheng; Lu, Zhiwen; Lu, Zhansheng; Yang, Zongxian; Wang, Yuanxu

doi:10.1016/j.snb.2018.03.159

Cited by 192 publications

(65 citation statements)

References 71 publications

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“…The lattice constant obtained in this work is 4.92 Å, similar to the reported results in Ref. [25,49]. We calculated the charge transfer between the molecule and monolayer by Hirshfeld analysis and defined Q T to represent the charge change in the gas molecule.…”

Section: Computational Detailssupporting

confidence: 84%

“…Among the new emerged graphene-like materials, C 3 N is synthesized by the direct pyrolysis of hexaaminobenzene trihydrochloride single crystals or the polymerization of 2, 3-diaminophenazine [ 21 , 22 ], which has attracted considerable attention as a gas adsorbent [ 23 – 25 ]. The C 3 N is intrinsically an indirect semiconductor with the bandgap of 0.39 eV that can be tuned by fabrication of quantum dots with different diameters [ 22 ].…”

Section: Introductionmentioning

confidence: 99%

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Adsorption of SF6 Decomposed Products on ZnO-Modified C3N: A Theoretical Study

Zhang

Chen

et al. 2020

Nanoscale Res Lett

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SF6, as an outstanding insulation medium, is widely used in the high-voltage insulation devices, guaranteeing the safe operation of the power system. Nevertheless, the inevitable partial discharge in a long-running device causes the decomposition of SF6 and deteriorates its insulation performance. In this work, DFT calculations were performed to study the adsorbing and sensing properties of ZnO-modified C3N (ZnO-C3N) nanosheet towards SF6 decomposed products, in order to propose a novel nano-candidate for evaluating the operation status of SF6 insulation devises. We first investigated the structure of ZnO-C3N monolayer and then simulated its adsorption behaviour upon four typical SF6 decomposed species, namely H2S, SO2, SOF2, and SO2F2. It is found that the ZnO-C3N monolayer can exhibit desirable reactivity and sensitivity on SO2, SOF2, and SO2F2, leading to the intense deformation of gas molecules and large adsorption energies. These consequences allow the potential application of gas adsorbent based on ZnO-C3N monolayer for removing impurity gases from SF6 insulation equipment. According to the analysis, it is supposed that ZnO-C3N monolayer is qualified to be used in maintaining insulation strength and ensuring the safe operation of power system.

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Section: Computational Detailssupporting

confidence: 84%

Section: Introductionmentioning

confidence: 99%

Adsorption of SF6 Decomposed Products on ZnO-Modified C3N: A Theoretical Study

Zhang

Chen

et al. 2020

Nanoscale Res Lett

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“…Since the electrical resistance is tunable by modulating the voltage in case of constant current, the small charge‐transfer caused by weak interaction could be enhanced in the high voltage field, thus increasing the gas response. This accounts for the phenomenon that FET‐based gas sensors are proper to detect gases with good electron withdrawing capacities such as SO 2 and NO 2 [31, 144, 145]. However, the relatively lower cost and easier operation of resistance‐type sensors make them more popular for sensing application and impurity doping is the workable manner to enhance their adsorption performance towards target molecules [66, 146].…”

Section: Application Of Nanomaterials‐based Gas Sensorsmentioning

confidence: 99%

Nanomaterials‐based gas sensors of SF ₆ decomposed species for evaluating the operation status of high‐voltage insulation devices

et al. 2019

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In recent years, many novel sensing nanomaterials were explored experimentally and theoretically as chemical gas sensors to detect sulphur hexafluoride (SF 6) decomposed species with rapid response, high sensitivity and selectivity, as well as low cost, in order to estimate and guarantee the operation status of SF 6 insulation devices. However, there has been no systemic review yet to comprehensively understand their sensing mechanism and conclude their sensing application. Such kinds of nanomaterials include traditional carbon-based materials such as carbon nanotube and graphene, metal oxides such as SnO 2 , ZnO and TiO 2 , transition metal dichalcogenides such as MoS 2 monolayer and MoTe 2 monolayer as well as graphene-like InN monolayer. A systemic review would be significant to give a profound insight into the exploration of nanomaterial-based chemical gas sensors in the field of electrical engineering and to help youth scholars first stepping in this field rapidly master the progress inside. Thus, the authors attempt to complete this review here. They are hopeful that this review could provide some guidance to fulfil such purpose in the near future, and it would be full of perspective to explore more novel nanomaterials as defect indicators in SF 6 insulated devices. Furthermore, it is their hope that this review could broaden the sensing application of admirable nanomaterials in many fields such as environmental monitoring and pollutant scavenging.

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“…Thus, fully hydrogenated C 3 N may be expected to have similar properties to graphene, silicene, or germanene, and become a Dirac material . 2D polyaniline (C 3 N) has recently been synthesized and may find numerous potential applications such as in solar cell devices, gas sensors, catalysts, transistors, energy storage, and other applications . Theoretical studies have been performed for C 3 N including heterostructures, effect of external fields such as strain and electric field, thermal transport and mechanical properties, doping and vacancy defects, layer thickness, edge states, and magnetism …”

Section: Introductionmentioning

confidence: 99%

“…Inducing a magnetic moment in the structure is particularly important for graphene-based spintronics. [42,43] 2D polyaniline (C 3 N) has recently been synthesized [44] and may find numerous potential applications such as in solar cell devices, [45] gas sensors, [46][47][48][49][50] catalysts, [51] transistors, [52,53] energy storage, [52] and other applications. [14,[33][34][35][36] Optical spectra could be an effective approach for studying the exchange-split electronic band structure of magnetic hydrogenated graphene, and enable the determination of whether the ground state of hydrogenated graphene is magnetic.…”

mentioning

confidence: 99%

Exploiting the Novel Electronic and Magnetic Structure of C₃N via Functionalization and Conformation

Bafekry

Stampfl

Shayesteh

et al. 2019

Adv Elect Materials

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interest in its practical application has given rise to research efforts toward investigations, both theoretical/computational and experimental/synthesis into how a band gap can be introduced. [16][17][18][19] Functionalization with oxygen atoms, [20] fluorine atoms, [21,22] and hydrogen atoms [23][24][25][26][27] alters the properties of graphene and, in some cases, causes a transition to a different kind of material: For example, full hydrogenation (a graphene layer with full coverage of hydrogen on each side) leads to a nonmagnetic, direct wide-gap semiconductor, as predicted by Sofo et al. [28] from ab initio calculations, which was demonstrated experimentally by Elias et al. [29] 2 years later. Semi-hydrogenation (full coverage of hydrogen on one side), on the other hand, as predicted by Zhou et al., [30] produces the ferromagnetic, indirect narrow-gap semiconductor graphone. The predicted transition from graphene to graphone and graphane with increasing hydrogen coverage, demonstrates the decisive role of adsorbed hydrogen for determining the properties of the resulting graphene derivate. Inducing a magnetic moment in the structure is particularly important for graphene-based spintronics. [31,32] A number of studies have reported that hydrogenated graphene is magnetic for certain degrees of hydrogenation. [14,[33][34][35][36] Optical spectra could be an effective approach for studying the exchange-split electronic band structure of magnetic hydrogenated graphene, and enable the determination of whether the ground state of hydrogenated graphene is magnetic. Functionalization by adsorbed atoms can to tune the atomic, electronic, and magnetic structure of 2DMs; in particular, hydrogenation. [37][38][39][40][41] By chemically modifying C 3 N to its fully hydrogenated form (FH) C 3 N, each C or N atom will have an extra nonbonding electron. Thus, fully hydrogenated C 3 N may be expected to have similar properties to graphene, silicene, or germanene, and become a Dirac material. [42,43] 2D polyaniline (C 3 N) has recently been synthesized [44] and may find numerous potential applications such as in solar cell devices, [45] gas sensors, [46][47][48][49][50] catalysts, [51] transistors, [52,53] energy storage, [52] and other applications. [54][55][56] Theoretical studies have been performed for C 3 N including heterostructures, [57,58] effect of external fields such as strain and electric field, [59][60][61] thermal transport and mechanical properties, [62][63][64][65] doping and vacancy defects, [66,67] layer thickness, [68] edge states, [69] and magnetism. [70] 2D polyaniline, C 3 N, is of recent high interest due to its unusual properties and potential use in various technological applications. In this work, through systematic first-principles calculations, the atomic, electronic, and magnetic structure of C 3 N and the changes induced due to functionalization by the adsorption of hydrogen, oxygen, and fluorine, for different coverages and sites, as well as on formation of nanoribbons including the effect of ads...

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C3N monolayers as promising candidates for NO2 sensors

Cited by 192 publications

References 71 publications

Adsorption of SF6 Decomposed Products on ZnO-Modified C3N: A Theoretical Study

Adsorption of SF6 Decomposed Products on ZnO-Modified C3N: A Theoretical Study

Nanomaterials‐based gas sensors of SF ₆ decomposed species for evaluating the operation status of high‐voltage insulation devices

Exploiting the Novel Electronic and Magnetic Structure of C₃N via Functionalization and Conformation

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C3N monolayers as promising candidates for NO2 sensors

Cited by 192 publications

References 71 publications

Adsorption of SF6 Decomposed Products on ZnO-Modified C3N: A Theoretical Study

Adsorption of SF6 Decomposed Products on ZnO-Modified C3N: A Theoretical Study

Nanomaterials‐based gas sensors of SF 6 decomposed species for evaluating the operation status of high‐voltage insulation devices

Exploiting the Novel Electronic and Magnetic Structure of C3N via Functionalization and Conformation

Contact Info

Product

Resources

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Nanomaterials‐based gas sensors of SF ₆ decomposed species for evaluating the operation status of high‐voltage insulation devices

Exploiting the Novel Electronic and Magnetic Structure of C₃N via Functionalization and Conformation