Adsorption of gas molecules on ultra-thin pristine and doped graphene nanoribbons

Kumar, Sandeep; Malhotra, Meenakshi; Sharma, Hitesh

doi:10.1088/2053-1591/aadaa8

Cited by 12 publications

(18 citation statements)

References 38 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…The poor adsorption energy and large adsorption distance from the surface of the material that means pristine form of these systems are not suitable for the gas sensing purpose. [5][6][7][8][9][10][11][12][13][14][15][16] However, our results indicate that the CO and NO gas molecules are chemisorbed over C 18 nanocluster with quite good adsorption energy and very short adsorption distance as compared to mentioned carbon based nanomaterials (see Table 5). Furthermore, the adsorption energy of NH 3 over C 18 nanocluster is good as compared to mentioned carbon based nanomaterials but large adsorption distance suggests a weak interaction between NH 3 and C 18 nanocluster indicating its unsuitability for the gas sensing purpose.…”

Section: Comparison Of Co No and Nh 3 Gas Adsorption Performance Of C 18 Nanocluster With Novel Pristine Carbon Based Nanomaterialsmentioning

confidence: 96%

An Ab‐initio Study of the C₁₈ nanocluster for Hazardous Gas Sensor Application

et al. 2022

View full text Add to dashboard Cite

Understanding the interaction mechanism of CO, NO, and NH 3 gas molecules with cyclo [18]carbon (C 18 nanocluster) is important in developing C 18 nanocluster based sensors for hazardous gas detection. In this work, the adsorption performance of these gases with C 18 nanocluster was investigated using density functional theory (DFT) calculation. We have analyzed structural, electronic and sensing properties of C 18 along with Raman spectra to understand the sensing behaviour. We observed that the CO and NO molecules show chemisorption whereas NH 3 molecule shows physisorption towards C 18 nanocluster. The decrement of HOMO-LUMO gap after adsorption shows increment in conductivity, which is a good sign for sensor application. The fast recovery time of C 18 nanocluster (nanosecond to femtosecond) for CO and NO adsorption makes it portable and its abundance in nature as low-cost gas sensors. In a nutshell, the analysis of adsorption and electronic properties suggest that the C 18 nanocluster can be used as the ultrafast hazardous gas sensor.

show abstract

Section: Comparison Of Co No and Nh 3 Gas Adsorption Performance Of C 18 Nanocluster With Novel Pristine Carbon Based Nanomaterialsmentioning

confidence: 96%

An Ab‐initio Study of the C₁₈ nanocluster for Hazardous Gas Sensor Application

et al. 2022

View full text Add to dashboard Cite

show abstract

“…Both the adsorption energy and the adsorption distance (around 3 Å) indicate that all molecules are physically adsorbed, in agreement with the results of adsorption on graphene in the literature. 58,[64][65][66][67] Comparing the adsorption energies, we find the most stable configurations to be B d for NO 2 and NH 3 , and C v for H 2 O. Note, however, that during the relaxation process of both the C u and the C v configurations, the H 2 O molecule rotates so that in the final configurations, the H atoms point towards the surface (C d configuration).…”

Section: Adsorption Distances and Energiesmentioning

confidence: 99%

Enhancing the sensitivity and selectivity of pyrene-based sensors for detection of small gaseous molecules via destructive quantum interference

Sengul,

Völkle,

Valli

et al. 2021

Preprint

View full text Add to dashboard Cite

Graphene-based sensors are exceptionally sensitive with high carrier mobility and low intrinsic noise, and have been intensively investigated in the past decade. The detection of individual gas molecules has been reported, albeit the underlying sensing mechanism is not yet well understood. Focusing on the adsorption of NO2, H2O, and NH3, we systematically investigate the chemirestistive response of molecular junctions with a pyrene core, which can be considered as a minimal graphenelike unit, within the framework of density functional theory and non-equilibrium Green's functions. We highlight the potential role of quantum interference (QI) in the sensing process, and we propose it as a paradigmatic mechanism for sensing. Owing to the open-shell character of NO2, its interaction with pyrene gives rise to a Fano resonance thereby triggering the strongest chemiresistive response, while the weaker interactions with H2O and NH3 result in lower sensitivity. We demonstrate that by exploiting destructive QI arising in the meta-substituted pyrene, it is possible to calibrate the sensor to enhance both its sensitivity and chemical selectivity by almost two orders of magnitude so that individual molecules can be detected and distinguished. These results provide a fundamental strategy to design high-performance chemical sensors with graphene functional blocks.

show abstract

“…Gas adsorption on the graphene channel in graphene field-effect transistor (GFET) gas sensors results in van der Waals (vdW) complexes due to the hybridization of the graphene and the adsorbed gas molecular orbitals. − This hybridization, which can be controlled by an applied electric field, typically alters the density of states − and as a result, the conductance (or resistance), − charge neutrality point (CNP), ,− and even the 1/ f noise characteristics , of the GFET sensor. Monitoring the conductivity (or resistance) response is one of the most commonly used methods in GFET sensors.…”

mentioning

confidence: 99%

“…Additionally, though tuning voltage (TV) modulation has been known to alter the vdW bonding, consequently the doping characteristics of adsorbed gases in GFET sensors, ,,, a detailed understanding of the corresponding effect of such tuning voltage modulation on the gas adsorption-induced scattering is still lacking. Nevertheless, due to its two-dimensional (2D) nature, carrier transport in graphene is very sensitive to scattering induced by the substrates, − as well as defects and impurities in the graphene channel. ,,, Indeed, gas adsorption has been shown to induce changes in mobility due to carrier scattering, ,, with the change in mobility due to adsorption on defective and pristine sites showing different trends. , …”

mentioning

confidence: 99%

“…Nevertheless, due to its twodimensional (2D) nature, carrier transport in graphene is very sensitive to scattering induced by the substrates, 27−29 as well as defects and impurities in the graphene channel. 7,8,18,30 Indeed, gas adsorption has been shown to induce changes in mobility due to carrier scattering, 10,20,25 with the change in mobility due to adsorption on defective and pristine sites showing different trends. 8,26 Hence, in this work, we investigated the complementary roles of gas adsorption-induced doping and scattering on pristine graphene exposed to carbon dioxide and monitored the dependence of doping and scattering on the changes in the graphene−gas molecule vdW bonding, which we controlled via tuning voltage modulation.…”

mentioning

confidence: 99%

See 1 more Smart Citation

Adsorbed Molecules as Interchangeable Dopants and Scatterers with a Van der Waals Bonding Memory in Graphene Sensors

et al. 2020

View full text Add to dashboard Cite

Molecular adsorption-induced doping and scattering play a central role in the detection mechanism of graphene gas sensors. However, while the doping contributions in electric field-enhanced gas sensing is well studied, an understanding of the effects of scattering is still lacking. In this work, the scattering contribution of the graphene−molecule van der Waals (vdW) complex is studied under various electric fields and the associated vdW bonding retention in the complex is investigated. We show that contrary to the generally opined view, doping does not always dominate the graphene−molecule vdW complex interaction and consequently the conductivity response in graphene sensors, rather the vdW complex interaction only shows doping-dominated interaction at zero electric fields while scattering increases with electric field modulation. The experimentally observed electric fielddependent scattering response agrees with electron difference density analysis from density functional theory (DFT) calculations, which shows that scattering is directly dependent on the electric field-induced molecular reorientation as well as the redistribution and delocalization of charge in the graphene−gas molecule vdW complex. Furthermore, "vdW bonding memory", i.e., retention of electric field-induced vdW bonding states after turning off the electric field, is observed and shown to result from the high binding energies of the vdW complexes, which are an order of magnitude higher than the sensing measurement thermal energy. This vdW bonding memory in the graphene−molecule complexes is important for the molecular identification of adsorbed gases based on their tunable charge transfer characteristics.

show abstract

Adsorption of gas molecules on ultra-thin pristine and doped graphene nanoribbons

Cited by 12 publications

References 38 publications

An Ab‐initio Study of the C₁₈ nanocluster for Hazardous Gas Sensor Application

An Ab‐initio Study of the C₁₈ nanocluster for Hazardous Gas Sensor Application

Enhancing the sensitivity and selectivity of pyrene-based sensors for detection of small gaseous molecules via destructive quantum interference

Adsorbed Molecules as Interchangeable Dopants and Scatterers with a Van der Waals Bonding Memory in Graphene Sensors

Contact Info

Product

Resources

About

Adsorption of gas molecules on ultra-thin pristine and doped graphene nanoribbons

Cited by 12 publications

References 38 publications

An Ab‐initio Study of the C18 nanocluster for Hazardous Gas Sensor Application

An Ab‐initio Study of the C18 nanocluster for Hazardous Gas Sensor Application

Enhancing the sensitivity and selectivity of pyrene-based sensors for detection of small gaseous molecules via destructive quantum interference

Adsorbed Molecules as Interchangeable Dopants and Scatterers with a Van der Waals Bonding Memory in Graphene Sensors

Contact Info

Product

Resources

About

An Ab‐initio Study of the C₁₈ nanocluster for Hazardous Gas Sensor Application

An Ab‐initio Study of the C₁₈ nanocluster for Hazardous Gas Sensor Application