Band gap opening of monolayer and bilayer graphene doped with aluminium, silicon, phosphorus, and sulfur

Denis, Pablo A.

doi:10.1016/j.cplett.2010.04.038

Cited by 404 publications

(252 citation statements)

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“…Computational studies have predicted an inuence of phosphorus doping on the bandgap of graphene, with a more pronounced effect than that calculated for sulphur, while also the incorporation of phosphorus should be energetically more favourable. 110,112 Furthermore, calculations have shown that phosphorus doping is to improve the electron-donor properties of a carbon material, conclusively accompanied by an increased catalytic activity, e.g. in ORR.…”

Section: Phosphorusmentioning

confidence: 99%

“…Nevertheless it was calculated that S-doping should allow for a targeted tuning of the graphene bandgap, depending on the amount of sulphur atoms incorporated into the sheets. 110,129 Practically it is e.g. possible to synthesise S-doped graphene by a chemical vapour deposition approach using a solution of elemental sulphur in hexane as the precursor.…”

Section: S-doped Graphene Based Materials For Orrmentioning

confidence: 99%

See 1 more Smart Citation

Doping carbons beyond nitrogen: an overview of advanced heteroatom doped carbons with boron, sulphur and phosphorus for energy applications

Paraknowitsch

Thomas

2013

Energy Environ. Sci.

1,611

988

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Heteroatom doped carbon materials represent one of the most prominent families of materials that are used in energy related applications, such as fuel cells, batteries, hydrogen storage or supercapacitors. While doping carbons with nitrogen atoms has experienced great progress throughout the past decades and yielded promising material concepts, also other doping candidates have gained the researchers' interest in the last few years. Boron is already relatively widely studied, and as its electronic situation is contrary to the one of nitrogen, codoping carbons with both heteroatoms can probably create synergistic effects. Sulphur and phosphorus have just recently entered the world of carbon synthesis, but already the first studies published prove their potential, especially as electrocatalysts in the cathodic compartment of fuel cells. Due to their size and their electronegativity being lower than those of carbon, structural distortions and changes of the charge densities are induced in the carbon materials. This article is to give a state of the art update on the most recent developments concerning the advanced heteroatom doping of carbon that goes beyond nitrogen. Doped carbon materials and their applications in energy devices are discussed with respect to their boron-, sulphur-and phosphorus-doping. Broader contextThe research and design of novel materials that are applicable in various energy devices represent one of the central and most thriving subjects within today's scientic work. The challenges do not only rely on the tremendous need to overcome traditional fossil fuel based energy recovery. While a lot of sustainable concepts already exist, these require the development of high performance materials that are able to cope with certain challenges, e.g. the dependence on highly expensive and rather not abundantly available noble metals, and also a lack of long term stability of those. Researchers have been carrying out numerous studies concentrating on nding alternative materials that can be applied in novel energy devices. Those alternative materials should most preferably be free of noble metals, avoid expensive precursor systems, be sustainable and not rely on the fossil energy sources that are to be replaced, and of course exhibit high activity in the devices they are designed for. One class of materials in whose development and understanding researchers have put strong effort is heteroatom-doped carbon materials. By heteroatom doping the properties are altered compared to crude carbon materials. The by far most intensely studied doping candidate is nitrogen, capable of not only increasing electric conductivity, but also the catalytic activity of carbons. Such N-doped carbons have advanced tremendously in the past few years, especially by proving their usefulness as electrocatalysts for the reduction of oxygen in fuel cell cathodes, or as electrode materials in supercapacitors. Meanwhile the spectrum of doping has been widened, and novel doped carbons have been reported, indicating the promising pote...

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Section: Phosphorusmentioning

confidence: 99%

Section: S-doped Graphene Based Materials For Orrmentioning

confidence: 99%

Doping carbons beyond nitrogen: an overview of advanced heteroatom doped carbons with boron, sulphur and phosphorus for energy applications

Paraknowitsch

Thomas

2013

Energy Environ. Sci.

1,611

988

View full text Add to dashboard Cite

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“…A great amount of effort has been devoted to open a tunable band gap in graphene and different methods have been proposed: chemical functionalization (Wang et al 2009;Bekyarova et al 2009;Sofo et al 2007;Zanella et al 2008;Choi et al 2009), doping with heteroatoms (Denis 2010;Dai et al 2009), using electric fields (Avetisyan et al 2009;Mak et al 2009) and depositing graphene on substrates like SiO 2 , SiC (Shemella and Nayak 2009;Peng and Ahuja 2008).…”

Section: Introductionmentioning

confidence: 99%

Stability and electronic properties of isomers of B/N co-doped graphene

Rani

Jindal

2013

Appl Nanosci

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We study and compare some of the possible isomers of BN co-doped graphene on the basis of their composition and electronic properties. The effect of doping has been studied theoretically by substituting the C atoms of graphene with an equal amount of B/N with their concentration varying from 4 % (2 atoms of the dopant in 50 host atoms) to 24 % and choosing different doping sites for each concentration. We made use of VASP (Vienna Abinitio Simulation Package) software based on density functional theory to perform all calculations. While the resulting geometries do not show much of distortion on doping, the electronic properties show a transition from semimetal to semiconductor with increasing number of dopants as in the case of individual B and N doping. The study shows that the BN doping introduces the band gap at the Fermi level unlike individual B and N doping which causes the shifting of Fermi level. High value of the cohesive energy indicates the stability of the resulting heterostructures. Isomers formed by choosing different doping sites differ significantly in relative stability and band gap introduced and these aspects, to a great extent, depend upon position of B and N atoms in the heterostructure.

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“…[8][9][10][11] Different approaches have been recently proposed for an effective manipulation of both G band structure and chemical reactivity, relying on defect patterns, substitutional species, or covalent chemistry. 12,13 Alternatively, enhanced G reactivity was reported under mechanical strain 14 or in the presence of large substrateinduced (for instance, using SiO 2 and Al 2 O 3 ) charge fluctuations. Advantages of the last two approaches consist in preserving the strictly two-dimensional G structure and a homogeneous quality of the material.…”

mentioning

confidence: 99%

Communication: Enhanced chemical reactivity of graphene on a Ni(111) substrate

Ambrosetti

Silvestrelli

2016

The Journal of Chemical Physics

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Due to the unique combination of structural, mechanical, and transport properties, graphene has emerged as an exceptional candidate for catalysis applications. The low chemical reactivity caused by sp2 hybridization and strongly delocalized π electrons, however, represents a main challenge for straightforward use of graphene in its pristine, free-standing form. Following recent experimental indications, we show that due to charge hybridization, a Ni(111) substrate can enhance the chemical reactivity of graphene, as exemplified by the interaction with the CO molecule. While CO only physisorbs on free-standing graphene, chemisorption of CO involving formation of ethylene dione complexes is predicted in Ni(111)-graphene. Higher chemical reactivity is also suggested in the case of oxidized graphene, opening the way to a simple and efficient control of graphene chemical properties, devoid of complex defect patterning or active metallic structures deposition.

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Band gap opening of monolayer and bilayer graphene doped with aluminium, silicon, phosphorus, and sulfur

Cited by 404 publications

References 33 publications

Doping carbons beyond nitrogen: an overview of advanced heteroatom doped carbons with boron, sulphur and phosphorus for energy applications

Doping carbons beyond nitrogen: an overview of advanced heteroatom doped carbons with boron, sulphur and phosphorus for energy applications

Stability and electronic properties of isomers of B/N co-doped graphene

Communication: Enhanced chemical reactivity of graphene on a Ni(111) substrate

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