An ab initio study on gas sensing properties of graphene and Si-doped graphene

Zou, Yu-Gang; Li, F.; Zhu, Zhonghua; Zhao, Mingwen; Xu, Xinguang; Su, Xiangying

doi:10.1140/epjb/e2011-20225-8

Cited by 148 publications

(57 citation statements)

References 34 publications

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“…On the other hand, to the best of our knowledge, the synthesis of Si doped graphene presents more difficulties, even though the presence of Si atoms in the basal plane of graphene has been confirmed [21,22]. Also, Si doped graphene has been characterized by density functional calculations [7,8,23,24]. On the contrary, we could not find reports on the preparation of Aldoped graphene.…”

Section: Introductionmentioning

confidence: 66%

Dual doped monolayer and bilayer graphene: The case of 4p and 2p elements

Denis

Iribarne

2016

Chemical Physics Letters

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Section: Introductionmentioning

confidence: 66%

Dual doped monolayer and bilayer graphene: The case of 4p and 2p elements

Denis

Iribarne

2016

Chemical Physics Letters

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“…The DOS of the pristine graphene (Fig. 4 G) exhibits electronic states on the conduction and valence bands that do not cross the Fermi level revealing which is related to a zero-gap on the Dirac point, this effect is characteristic for pristine graphene [34,35]. The DOS of P doped graphene (Fig.…”

Section: Resultsmentioning

confidence: 94%

Ab Initio Study of Aluminum-Phosphorus Co-doped Graphene

Comparán-Padilla¹,

Cruz²,

García³

et al. 2017

JPSA

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Abstract:In the present work it is studied the phosphorus-aluminum co-doping effect on the electronic and structural graphene properties using ab initio calculations in the framework of DFT (density functional theory). The doping of graphene with substituent heteroatoms can modify the band structures as well as the electron transfer, improving the electronic performance that could enhance the sensing ability in gas sensor devices. The incorporation of heteroatoms in the graphene monolayer alters the unit cell. The alteration degree depends on the dopant concentration. Furthermore, the electronic properties were modified by opening the gap up to 0.61 eV produced by the combination of phosphorus and aluminum as dopants. The dopant concentration can be controlled, which causes different degrees of semiconductor behavior on the co-doped graphene.

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“…Single and bilayer graphene can function as molecular sensors as demonstrated by practical applications [3] [4] [5] [6] [7] and theoretical calculations [8] [9].…”

Section: Introductionmentioning

confidence: 99%

Polycyclic Aromatic Hydrocarbon Molecule-Surface Binding Energies in Site Specific Graphene Bilayer Nanopores: A Puzzle-ene Force Field Calculation

Rybolt¹,

Black²

2017

Graphene

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Two-dimensional molecular recognition studies of the six polyaromatic hydrocarbons that can be formed from the combination of four benzene rings: tetracene, pyrene, 1,2-benzanthracene, 3,4-benzphenanthrene, triphenylene, and chrysene were explored for each of these six molecules interacting with six different graphene layer site-specific nanopores. Computational studies were done for the gas phase adsorption on single layer graphene, bilayer graphene, and six molecule-specific graphene bilayer nanopores. Molecular mechanics MM2 parameters have been shown previously to provide good comparisons to experimental adsorption energies for aromatic hydrocarbons adsorption on graphitic surfaces. These binding energies are dominated by van der Waals forces. Just as a jigsaw puzzle hole can accommodate only a specific piece, two-dimensional shape specific sites were created in the top layer of a graphene bilayer to match each one of the six adsorbate molecules. The purpose of this study was to examine the molecular recognition possibilities of site specific adsorption in these simple two-dimensional nanopores based on dispersion forces and molecular shape. For example, triphenylene has a calculated surface binding energy of 24.5 kcal/mol on the graphene bilayer and 30.2 kcal/mol in its own site specific pore. The interaction energy of this molecule in the other five sites ranged from 17.6 to 23.8 kcal/mol. All the molecules tetracene, pyrene, 1,2-benzanthracene, triphenylene and chrysene had higher binding energies in their matched molecule bilayer sites than on either single or double layer graphene. In addition, each one of these five molecules had a stronger binding in their own shape specific (puzzle-ene) site than any of the other molecular sites. The results suggest that two-dimensional molecular recognition based on shape specific pores may allow selectivity useful for applications such as sensors, separations, nanofabrication, or information storage.

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An ab initio study on gas sensing properties of graphene and Si-doped graphene

Cited by 148 publications

References 34 publications

Dual doped monolayer and bilayer graphene: The case of 4p and 2p elements

Dual doped monolayer and bilayer graphene: The case of 4p and 2p elements

Ab Initio Study of Aluminum-Phosphorus Co-doped Graphene

Polycyclic Aromatic Hydrocarbon Molecule-Surface Binding Energies in Site Specific Graphene Bilayer Nanopores: A Puzzle-ene Force Field Calculation

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