Methane adsorption characteristics on β-Ga2O3 nanostructures: DFT investigation

Nagarajan, V.; Chandiramouli, R.

doi:10.1016/j.apsusc.2015.03.069

Cited by 20 publications

(6 citation statements)

References 51 publications

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“…Hitherto, quite few theoretical investigations have been devoted to understanding the interaction behaviors between gas molecules and Ga 2 O 3 in the field of gas sensors. DFT calculations [ 232 , 234 , 235 ] have been performed to study the adsorption, dissociation, and diffusion characteristics of gas molecules on the surface of Ga 2 O 3 . It is suggested that the calculated adsorption energy, electron structures of oxygen vacancy, and charge transfer are highly significant in defining the performance of a sensor.…”

Section: Discussionmentioning

confidence: 99%

Gallium Oxide for Gas Sensor Applications: A Comprehensive Review

Zhu

et al. 2022

Materials

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Ga2O3 has emerged as a promising ultrawide bandgap semiconductor for numerous device applications owing to its excellent material properties. In this paper, we present a comprehensive review on major advances achieved over the past thirty years in the field of Ga2O3-based gas sensors. We begin with a brief introduction of the polymorphs and basic electric properties of Ga2O3. Next, we provide an overview of the typical preparation methods for the fabrication of Ga2O3-sensing material developed so far. Then, we will concentrate our discussion on the state-of-the-art Ga2O3-based gas sensor devices and put an emphasis on seven sophisticated strategies to improve their gas-sensing performance in terms of material engineering and device optimization. Finally, we give some concluding remarks and put forward some suggestions, including (i) construction of hybrid structures with two-dimensional materials and organic polymers, (ii) combination with density functional theoretical calculations and machine learning, and (iii) development of optical sensors using the characteristic optical spectra for the future development of novel Ga2O3-based gas sensors.

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Section: Discussionmentioning

confidence: 99%

Gallium Oxide for Gas Sensor Applications: A Comprehensive Review

Zhu

et al. 2022

Materials

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“…14 Moreover, previous studies show that the bulk β-Ga 2 O 3 surface can interact with specific molecules, such as O 2 , H 2 O, CO, and methane. 15–18 This indicates that the surface plays an important role in the adsorption properties of β-Ga 2 O 3 . Certainly, devices based on such cleaved 2D or quasi-2D Ga 2 O 3 materials show excellent adsorption and electronic performance compared with the bulk counterpart.…”

Section: Introductionmentioning

confidence: 95%

A novel 2D material with intrinsically low thermal conductivity of Ga₂O₃(100): first-principles investigations

Zhai¹,

Li²,

Zhao³

et al. 2022

Phys. Chem. Chem. Phys.

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“…The calculated quantum chemical parameters [52][53][54] such as frontier molecular orbitals (HOMO and LUMO), HOMO-LUMO energy gap, dipole moment (µ) [55] and the percentage of variation of HOMO-LUMO gap |ΔE g | [56,57] can be useful for rationalizing the electronic properties of both γ-CD and the formed inclusion complex BaP/γ-CD. The computed values for these quantities are listed in Table 2.…”

Section: Electronic and Sensing Properties Of γ-Cd Towards Bapmentioning

confidence: 99%

Molecular DFT Investigation on the Inclusion Complexation of Benzo[a]pyrene with γ-Cyclodextrin

Mesri¹,

Belhocine²,

Messikh³

et al. 2021

MHC

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The complexation process between benzo[a]pyrene (BaP) and γ-cyclodextrin (γ-CD) was computationally studied using DFT methodology. Several initial configurations of the interaction of BaP with γ-CD were explored to determine the most stable inclusion complex. According to the calculated complexation energies, the BaP/γ-CD complex is found to be the most favorable energetically when the BaP guest is totally entrapped into γ-CD cavity. The inclusion process involving the encapsulation of two guests BaP in the cavity of γ-CD is also thermodynamically favored. Van der Waals interactions play a determinant role in stabilizing BaP/γ-CD and 2BaP/γ-CD complexes.

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Methane adsorption characteristics on β-Ga2O3 nanostructures: DFT investigation

Cited by 20 publications

References 51 publications

Gallium Oxide for Gas Sensor Applications: A Comprehensive Review

Gallium Oxide for Gas Sensor Applications: A Comprehensive Review

A novel 2D material with intrinsically low thermal conductivity of Ga₂O₃(100): first-principles investigations

Molecular DFT Investigation on the Inclusion Complexation of Benzo[a]pyrene with γ-Cyclodextrin

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Methane adsorption characteristics on β-Ga2O3 nanostructures: DFT investigation

Cited by 20 publications

References 51 publications

Gallium Oxide for Gas Sensor Applications: A Comprehensive Review

Gallium Oxide for Gas Sensor Applications: A Comprehensive Review

A novel 2D material with intrinsically low thermal conductivity of Ga2O3(100): first-principles investigations

Molecular DFT Investigation on the Inclusion Complexation of Benzo[a]pyrene with γ-Cyclodextrin

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A novel 2D material with intrinsically low thermal conductivity of Ga₂O₃(100): first-principles investigations