Sensing the polar molecules MH<sub>3</sub> (M = N, P, or As) with a Janus NbTeSe monolayer

Yang, Xiaoyong; Singh, Deobrat; Xu, Zhitong; Ahuja, Rajeev

doi:10.1039/d0nj01022g

Cited by 25 publications

(15 citation statements)

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“…This viewpoint paper has been initiated at the Discussion Meeting "Quantum Crystallography:C urrent Developments and Future Perspectives" (Nancy,F rance, 19-20 June 2017) under the umbrella of the European Centre for Atomic and Molecular Calculation (CECAM,C entre EuropØen de Calcul Atomiquee tM olØculaire), which was organized to discusst he meaninga nd perspectiveso fq uantum crystallography in light of the recenta nd significant increasei nt he use of this term and relatedt echniques in the scientific literature ( Figure 1). [55][56][57][58] Therefore, in the following section, we will show how this increased interesti nQ Cr manifestsi tself in method developments and applications that are not necessarily within the originald efinition of QCr or in the framework of conventional multipole-based experimental charged ensity research as discussed above.I nf act, if all fields anda pplications where quantum chemistry and experimental approachesb ased on diffraction ands cattering mutuallye nrich each other are to be accommodated within au nified research area, the original definition of QCr is too narrow.I nt his light, in section3 we will present andd iscuss the differentp oints of view on QCr as they emerged during the recent CECAM meeting. This will highlight different ways in whicht he rapid and fruitful scientific evolutions touched upon in section2 could eventuallyl ead to ab roadened definition of quantum crystallography and to the foundation of an ew and flourishing researchf ield and community (see Figure 1).…”

Section: Introductionmentioning

confidence: 99%

Quantum Crystallography: Current Developments and Future Perspectives

Genoni

Bučinský

Claiser

et al. 2018

Chemistry A European J

127

114

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Crystallography and quantum mechanics have always been tightly connected because reliable quantum mechanical models are needed to determine crystal structures. Due to this natural synergy, nowadays accurate distributions of electrons in space can be obtained from diffraction and scattering experiments. In the original definition of quantum crystallography (QCr) given by Massa, Karle and Huang, direct extraction of wavefunctions or density matrices from measured intensities of reflections or, conversely, ad hoc quantum mechanical calculations to enhance the accuracy of the crystallographic refinement are implicated. Nevertheless, many other active and emerging research areas involving quantum mechanics and scattering experiments are not covered by the original definition although they enable to observe and explain quantum phenomena as accurately and successfully as the original strategies. Therefore, we give an overview over current research that is related to a broader notion of QCr, and discuss options how QCr can evolve to become a complete and independent domain of natural sciences. The goal of this paper is to initiate discussions around QCr, but not to find a final definition of the field.

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Section: Introductionmentioning

confidence: 99%

Quantum Crystallography: Current Developments and Future Perspectives

Genoni

Bučinský

Claiser

et al. 2018

Chemistry A European J

127

114

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“…The new family of 2D materials named Janus transition metal chalcogenides (TMDs) monolayer has been recently synthesized [ 32 , 33 ]. Due to the asymmetry sandwich combinations (i.e., X-M-Y, where M = transition element, X, Y = chalcogen atoms but X ≠ Y) of Janus TMDs monolayer have very interesting physical and chemical properties [ 34 , 35 , 36 , 37 , 38 , 39 ]. Additionally, due to the quite different atomic radius and electronegativities of X and Y atoms, the charge distributions of the layer X-M and M-Y in Janus monolayer are significantly different [ 34 , 35 , 40 ].…”

Section: Introductionmentioning

confidence: 99%

“…Due to the asymmetry sandwich combinations (i.e., X-M-Y, where M = transition element, X, Y = chalcogen atoms but X ≠ Y) of Janus TMDs monolayer have very interesting physical and chemical properties [ 34 , 35 , 36 , 37 , 38 , 39 ]. Additionally, due to the quite different atomic radius and electronegativities of X and Y atoms, the charge distributions of the layer X-M and M-Y in Janus monolayer are significantly different [ 34 , 35 , 40 ]. As a consequence, Janus MXY monolayer generates interior electric fields transverse to the surface [ 41 ].…”

Section: Introductionmentioning

confidence: 99%

“…From this point of view, Janus monolayer has excellent potential candidates to realize superior sensitivity without gate bias. Some of the work has been reported on various gas molecules detection for gas sensing devices [ 35 , 43 , 44 , 45 , 46 , 47 , 48 , 49 ]. Still, there is a need for a better understanding of various gas sensing properties of the Janus monolayer.…”

Section: Introductionmentioning

confidence: 99%

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Highly Sensitive Gas Sensing Material for Environmentally Toxic Gases Based on Janus NbSeTe Monolayer

Singh

Ahuja

2020

Nanomaterials

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Recently, a new family of the Janus NbSeTe monolayer has exciting development prospects for two-dimensional (2D) asymmetric layered materials that demonstrate outstanding properties for high-performance nanoelectronics and optoelectronics applications. Motivated by the fascinating properties of the Janus monolayer, we have studied the gas sensing properties of the Janus NbSeTe monolayer for CO, CO2, NO, NO2, H2S, and SO2 gas molecules using first-principles calculations that will have eminent application in the field of personal security, protection of the environment, and various other industries. We have calculated the adsorption energies and sensing height from the Janus NbSeTe monolayer surface to the gas molecules to detect the binding strength for these considered toxic gases. In addition, considerable charge transfer between Janus monolayer and gas molecules were calculated to confirm the detection of toxic gases. Due to the presence of asymmetric structures of the Janus NbSeTe monolayer, the projected density of states, charge transfer, binding strength, and transport properties displayed distinct behavior when these toxic gases absorbed at Se- and Te-sites of the Janus monolayer. Based on the ultra-low recovery time in the order of μs for NO and NO2 and ps for CO, CO2, H2S, and SO2 gas molecules in the visible region at room temperature suggest that the Janus monolayer as a better candidate for reusable sensors for gas sensing materials. From the transport properties, it can be observed that there is a significant variation of I−V characteristics and sensitivity of the Janus NbSeTe monolayer before and after adsorbing gas molecules demonstrates the feasibility of NbSeTe material that makes it an ideal material for a high-sensitivity gas sensor.

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“…The results show all molecules in top chamber or bottom chamber acts as the charge acceptor to calabash fullerene. Undoubtedly, the small quantity of charge transfer implies the weak interaction, [ 28 ] which reasonably indicates the possibility in different insert positions in calabash fullerene in Figure 1 as well as potential applications of small‐molecule sensors.…”

Section: Resultsmentioning

confidence: 95%

Highly Sensitive and Selective Sensors for CF₄ Gas Molecules Based on Two‐Node Hollow Fullerene

Zhang

Feng

et al. 2020

Adv Materials Inter

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assemblies and nanofunctional materials in the field of optoelectronic devices, catalysis, biomedicines, and so on. [4] On one hand, C 60 has a triple degenerate lowest unoccupied molecule orbital (LUMO), presenting a good electron-accepting ability for holding up to six electrons and facilitating the formation of donor-acceptor dyads. On the other hand, it can be viewed as electron-deficient polyalkene and, therefore, chemically reactive. [5] These two features make the derivatization of fullerene feasible so as to extend its functionality. Various kinds of molecules/ structures have been linked to fullerenes to form fullerenes derivatives. For example, biphenyl fulleroids (Ph 2 C 61) was first synthesized by Suzuki et al. in 1991, [6] which was followed soon by the synthesis of Phenyl-C61-butyric acid methyl ester (PC 61 BM). [7] The latter was demonstrated advantageous in organic photovoltaics (OPVs) by enhancing the open-circuit voltage. [8] Meanwhile, physical and chemical modifications of fullerene have been achieved by linking to other molecular structures. By combining the distinctive features of fullerenes and unique physical properties of the linked molecules, advanced fullerene derivative materials with novel physicochemical characteristics can be synthesized. Some of these fullerene derivative materials have been demonstrated to possess great electrical, [9] thermal, [10] optical, [11] photovoltaic, [12] and solubility properties, [12] which could be applied in photovoltaic, [13] optical, [10c] and temperature sensors. [14] The cage-shaped space of fullerene derivatives can be used to trap small molecules. These small molecules, in turn, modify the electronic properties of the fullerene derivatives, leading to various structures of the fullerene derivatives with peculiar and exceptional phenomenon. The design and development of such molecular containers with a discrete structure for the uptake of small molecules represent attractive research targets. Recently, the synthesis of open-cage fullerene with a circular 17-membered-ring opening, which contains one sulfur atom on the rim, was reported. [15] Murata and co-workers trapped N 2 and CO 2 molecules in the confined internal sub-nano spaces of the open-cage fullerene derivatives. Subsequently, by encapsulating a NO molecule into an open-cage fullerene derivative, a metal-free electron spin system was successfully constructed. [16] The synthetic methods to insert small molecules into fullerene derivatives have been extensively studied. [17] Very recently, Han et. al., synthesized a variety of hollow C 60 nanostructures, using the xylene template, with tailored shapes, such as two-node calabash. [18] This methodology not only expands the synthetic Hollow nanostructures are widely used in chemistry, materials, and bioscience due to their excellent electrochemical and photoelectric properties. Recently, hollow fullerene nanostructures with tailored opening and shapes have been synthesized. Here, the transport properties of two-node hollow-fullerene-based ...

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Sensing the polar molecules MH₃ (M = N, P, or As) with a Janus NbTeSe monolayer

Abstract: The unique intrinsic electric field and prominent physical and chemical properties of Janus TMDs have attracted extensive attention for device applications.

Cited by 25 publications

References 54 publications

Quantum Crystallography: Current Developments and Future Perspectives

Quantum Crystallography: Current Developments and Future Perspectives

Highly Sensitive Gas Sensing Material for Environmentally Toxic Gases Based on Janus NbSeTe Monolayer

Highly Sensitive and Selective Sensors for CF₄ Gas Molecules Based on Two‐Node Hollow Fullerene

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Sensing the polar molecules MH3 (M = N, P, or As) with a Janus NbTeSe monolayer

Abstract: The unique intrinsic electric field and prominent physical and chemical properties of Janus TMDs have attracted extensive attention for device applications.

Cited by 25 publications

References 54 publications

Quantum Crystallography: Current Developments and Future Perspectives

Quantum Crystallography: Current Developments and Future Perspectives

Highly Sensitive Gas Sensing Material for Environmentally Toxic Gases Based on Janus NbSeTe Monolayer

Highly Sensitive and Selective Sensors for CF4 Gas Molecules Based on Two‐Node Hollow Fullerene

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Product

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Sensing the polar molecules MH₃ (M = N, P, or As) with a Janus NbTeSe monolayer

Highly Sensitive and Selective Sensors for CF₄ Gas Molecules Based on Two‐Node Hollow Fullerene