NH3 and NO2 adsorption analysis of GaN nanotube: A first principle investigation

Khan, Md. Shahzad; Srivastava, Anurag

doi:10.1016/j.jelechem.2016.05.048

Cited by 28 publications

(13 citation statements)

References 38 publications

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“…The chemisorption feature is further inferred from the adsorption energy, which is −0.673 eV. This is similar to the case of NO 2 adsorbed on the GaN nanotubes, 25 nanowires, 26 and clusters. 32 A charge transfer of 0.108 e from the NO 2 molecule to the T-GaN is found when one O atom is bonded with the T-GaN.…”

Section: Resultssupporting

confidence: 72%

“…Group-III nitride gas sensing devices have been explored theoretically and experimentally for many years, 14−34 and the sensing materials based on group-III nitride are mainly concentrated on thin films (or nanosheets), 14−20 one-dimensional nanotubes 21−25 and nanowires, 26−28 and nanoclusters (or nanoparticles). 29−34 Gallium nitride (GaN), as one archetype of group-III nitride, has been envisioned as one of the most promising materials for next-generation technology.…”

Section: Introductionmentioning

confidence: 99%

“…Group-III nitride gas sensing devices have been explored theoretically and experimentally for many years, − and the sensing materials based on group-III nitride are mainly concentrated on thin films (or nanosheets), − one-dimensional nanotubes − and nanowires, − and nanoclusters (or nanoparticles). − Gallium nitride (GaN), as one archetype of group-III nitride, has been envisioned as one of the most promising materials for next-generation technology. In particular, 2D GaN has been theoretically predicted − and experimentally realized. − It was reported that the 2D GaN nanomaterials have shown high thermal stability, large band gap (that means low electrical conductance), and high surface-to-volume ratio, − indicating that 2D GaN have great advantage in the applications of gas sensors.…”

Section: Introductionmentioning

confidence: 99%

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Two-Dimensional Tetragonal GaN as Potential Molecule Sensors for NO and NO₂ Detection: A First-Principle Study

Yong

Cui

et al. 2017

ACS Omega

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Properties of gas molecules (NO, NH 3 , and NO 2 ) adsorbed on two-dimensional GaN with a tetragonal structure (T-GaN) are studied using first-principles methods. Adsorption energy, adsorption distance, Hirshfeld charge, electronic properties, electric conductivity, and recovery time are calculated. It is found that these three molecules are all chemisorbed on the T-GaN with reasonable adsorption energies and apparent charge transfer. The electronic properties of the T-GaN present dramatic changes after the adsorption of NO 2 and NO molecules, especially its electric conductivity, but NH 3 molecule hardly changes the electronic properties of the T-GaN. Furthermore, the recovery time of the T-GaN sensor at T = 300 K is estimated to be quite short for NO 2 and NO but very long for NH 3 . Moreover, the magnetic properties of the T-GaN are changed obviously due to the adsorption of NO (or NO 2 ) molecule. Therefore, we suggest that the T-GaN can be a prominent candidate for application as NO 2 and NO molecule sensors.

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Section: Resultssupporting

confidence: 72%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Two-Dimensional Tetragonal GaN as Potential Molecule Sensors for NO and NO₂ Detection: A First-Principle Study

Yong

Cui

et al. 2017

ACS Omega

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“…For the NH 3 molecule adsorption on the PL-GaN sheet, it is found that the N atom in NH 3 is directly bonded to one Ga atom in the PL-GaN sheet with relatively large E ads of À0.871 eV, very similar to the cases of NH 3 molecule adsorbed on GaN nanotube, 15 transition metal-doped graphene 38,39 or carbon nanotubes. 40 Meanwhile, the corresponding adsorbate distance of Ga-N bond between the N atom in NH 3 and the Ga atom in sheet is 2.19Å, which is a little larger than the Ga-N bond lengths in the PL-GaN sheet, but similar to the Ga-N bond lengths in the small GaN clusters 36,37,[41][42][43] and nonpolar GaN surface.…”

Section: The Adsorption Of Molecular Gases On the Pl-gan Sheetmentioning

confidence: 76%

Adsorption of gas molecules on a graphitic GaN sheet and its implications for molecule sensors

et al. 2017

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aMotivated by the recent realization of two-dimensional (2D) nanomaterials as gas sensors, we have investigated the adsorption of gas molecules (SO 2 , NO 2 , HCN, NH 3 , H 2 S, CO, NO, O 2 , H 2 , CO 2 , and H 2 O) on the graphitic GaN sheet (PL-GaN) using density functional theory calculations. It is found that among these gases, only SO 2 and NH 3 gas molecules are chemisorbed on the PL-GaN sheet with apparent charge transfer and reasonable adsorption energies. The electronic properties (especially the electric conductivity) of the PL-GaN sheet showed dramatic changes after the adsorption of NH 3 and SO 2 molecules. However, the strong adsorption of SO 2 on the PL-GaN sheet makes desorption difficult, which precludes its application to SO 2 sensors. Therefore, the PL-GaN sheet should be a highly sensitive and selective NH 3 sensor with short recovery time. Furthermore, the adsorption of NO (or NO 2 ) molecules introduces spin polarization in the PL-GaN sheet with a magnetic moment of about 1 m B , indicating that magnetic properties of the PL-GaN sheet are changed obviously. Based on the change of magnetic properties of the PL-GaN sheet before and after molecule adsorption, the PL-GaN sheet could be used as a highly selective magnetic gas sensor for NO and NO 2 detection.

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“…In recent years, much attention has been focused on the physical and chemical absorption of materials on the surface of GaN nanotube The AIM, RDG, NBO, Quantum and Structural… P a g e | 545 [24][25][26]. Recent research results showed that adsorption of oxygen, hydrogen, NH3, NO2, and Si on the surface of GaNNTs is more favorable than other nanotubes; this nanotube can be a good absorbent for these compounds [27][28][29][30][31]. In the previous work we studied the interaction of isoniazid drug with the pristine and Ni-doped of (4, 4) armchair GaNNTs [32].…”

Section: Introductionmentioning

confidence: 99%

The AIM, RDG, NBO, Quantum and Structural Study of Adsorption of Phosgene Gas on the Surface of Pristine and Al, P Doped Ga12N12 Nano Cluster: A DFT Method

Hosseini

Rezaei–Sameti

2019

Chem. Methodol.

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The main objective of this work is to study the sensivity of pristine, Al, P and Al & P doped Ga12N12 to adsorb phosgene (COCl2) molecule. The interaction of COCl2 from O, C and Cl sites on the surface of Ga12N12 is investigated by applying the density functional theory (DFT) at the cam-B3LYP/6-31G(d) level of theory. The geometrical and electrical structures, quantum descriptive, thermodynamic parameters, solvent effect, atom in molecule theory (AIM), natural bond orbital (NBO), and the reduced density gradient (RDG) are calculated at the above level of theory. The calculated results indicate that the adsorption of COCl2 on the surface of pristine and Al, P and Al & P doped Ga12N12 is exothermic, as well as Al-doped Ga12N12 is more favorable than P and Al & P doped. The recovery time results for adsorption of COCl2 from O site on the surface of Ga12N12, Al-Ga11N12, Ga12N11P and Al-Ga11N11P are 0.103, 4.69×10 -7 , 3.81×10 -12 and 4.31×10 -7 respectively. As a result, these nanoclusters can be used as sensor devices toward COCl2 molecule. The deformation energy results reveal that the structural change of Ga12N12 and COCl2 at all adsorption states are not significant. The AIM, RDG and NBO results demonstrate that the intermolecular interaction from O site of COCl2 on the surface of pristine, Al, P and Al & P doped Ga12N12 is stronger than C and Cl atoms sites of COCl2 as it is an electrostatic attractive type.

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NH3 and NO2 adsorption analysis of GaN nanotube: A first principle investigation

Cited by 28 publications

References 38 publications

Two-Dimensional Tetragonal GaN as Potential Molecule Sensors for NO and NO₂ Detection: A First-Principle Study

Two-Dimensional Tetragonal GaN as Potential Molecule Sensors for NO and NO₂ Detection: A First-Principle Study

Adsorption of gas molecules on a graphitic GaN sheet and its implications for molecule sensors

The AIM, RDG, NBO, Quantum and Structural Study of Adsorption of Phosgene Gas on the Surface of Pristine and Al, P Doped Ga12N12 Nano Cluster: A DFT Method

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NH3 and NO2 adsorption analysis of GaN nanotube: A first principle investigation

Cited by 28 publications

References 38 publications

Two-Dimensional Tetragonal GaN as Potential Molecule Sensors for NO and NO2 Detection: A First-Principle Study

Two-Dimensional Tetragonal GaN as Potential Molecule Sensors for NO and NO2 Detection: A First-Principle Study

Adsorption of gas molecules on a graphitic GaN sheet and its implications for molecule sensors

The AIM, RDG, NBO, Quantum and Structural Study of Adsorption of Phosgene Gas on the Surface of Pristine and Al, P Doped Ga12N12 Nano Cluster: A DFT Method

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Two-Dimensional Tetragonal GaN as Potential Molecule Sensors for NO and NO₂ Detection: A First-Principle Study

Two-Dimensional Tetragonal GaN as Potential Molecule Sensors for NO and NO₂ Detection: A First-Principle Study