Electronic properties of chemically doped graphene

Joucken, Frédéric; Henrard, Luc; Lagoute, Jérôme

doi:10.1103/physrevmaterials.3.110301

Cited by 51 publications

(40 citation statements)

References 144 publications

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“…Doping graphene has become a well-established route to tailoring the material properties to the respective applications. First experiments using mainly nitrogen and boron [1,2] that started soon after the first experimental studies of pristine graphene [3,4] have showcased the extraordinary properties of graphene. Now the range of heteroatoms, both in theory and applications, has increased including among others phosphorus [5], sulfur [6], fluoride [7] and potassium [8].…”

Section: Introductionmentioning

confidence: 99%

Impact of nitrogen doping on the band structure and the charge carrier scattering in monolayer graphene

Braatz

Veith

Köster

et al. 2021

Phys. Rev. Materials

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The addition of Nitrogen as a dopant in monolayer graphene is a flexible approach to tune the electronic properties of graphene as required for applications. Here, we investigate the impact of the doping process that adds N-dopants and defects on the key electronic properties, such as the mobility, the effective mass, the Berry phase and the scattering times of the charge carriers. Measurements at low temperatures and magnetic fields up to 9 T show a decrease of the mobility with increasing defect density due to elastic, short-range scattering. At low magnetic fields weak localization indicates an inelastic contribution depending on both defects and dopants. Analysis of the effective mass shows that the N-dopants decrease the slope of the linear bands, which are characteristic for the band structure of graphene around the Dirac point. The Berry phase, however, remains unaffected by the modifications induced through defects and dopants, showing that the overall band structure of the samples is still exhibiting the key properties as expected for Dirac fermions in graphene.

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Section: Introductionmentioning

confidence: 99%

Impact of nitrogen doping on the band structure and the charge carrier scattering in monolayer graphene

Braatz

Veith

Köster

et al. 2021

Phys. Rev. Materials

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“…Nitrogen-doped graphene-like nanostructures (hereafter: N-graphene) have attracted significant scientific attention because of their good electronic properties [ 1 , 2 , 3 , 4 ] which allows their possible application in electrochemical devices such as fuel cells, super-batteries, and supercapacitors [ 5 , 6 , 7 ]. As early as 2011, Zhang and Xia provided a feasible explanation for the superior properties of such materials in fuel cells [ 8 ].…”

Section: Introductionmentioning

confidence: 99%

One-Step Plasma Synthesis of Nitrogen-Doped Carbon Nanomesh

et al. 2021

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A one-step method for plasma synthesis of nitrogen-doped carbon nanomesh is presented. The method involves a molten polymer, which is a source of carbon, and inductively coupled nitrogen plasma, which is a source of highly reactive nitrogen species. The method enables the deposition of the nanocarbon layer at a rate of almost 0.1 µm/s. The deposited nanocarbon is in the form of randomly oriented multilayer graphene nanosheets or nanoflakes with a thickness of several nm and an area of the order of 1000 nm2. The concentration of chemically bonded nitrogen on the surface of the film increases with deposition time and saturates at approximately 15 at.%. Initially, the oxygen concentration is up to approximately 10 at.% but decreases with treatment time and finally saturates at approximately 2 at.%. Nitrogen is bonded in various configurations, including graphitic, pyridinic, and pyrrolic nitrogen.

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“…Doped graphene materials (mono, binary, and ternary) with metal and nonmetal have been modeled and studied extensively 42–51 . Doping foreign material into graphene's honeycomb structure distorts its structural and electronic homogeneity, making it vulnerable to active species for ORR and OER 52–54 . The second technique is to calculate the energy of the intermediate steps with different configurations using density functional theory (DFT).…”

Section: Introductionmentioning

confidence: 99%

“…[42][43][44][45][46][47][48][49][50][51] Doping foreign material into graphene's honeycomb structure distorts its structural and electronic homogeneity, making it vulnerable to active species for ORR and OER. [52][53][54] The second technique is to calculate the energy of the intermediate steps with different configurations using density functional theory (DFT). Nørskov et al 55 reported a detailed mechanism by unifying the common processes, assisted by the heterogeneous catalyst.…”

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confidence: 99%

Comparative first principles‐based molecular dynamics study of catalytic mechanism and reaction energetics of water oxidation reaction on 2D‐surface

Priyadarsini

Mallik

2021

J Comput Chem

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The study of the water-splitting process, which can proceed in 2e − as well as 4e − pathway, reveals that the process is entirely an uphill process, and the third step, that is, the oxo oxo bond formation is the rate-determining step. The kinetic barrier of the oxygen evolution reaction (OER) on the 2D material catalysts in the presence of explicit solvents is scarcely studied. Here, we investigate the dynamics of the OER on the undoped graphene and the activation energy barrier of each step using first principles molecular dynamics simulations. Here we provide a detailed analysis of the kinetics of all the 4e − transfer steps of OER on the graphene surface. We also compare the accuracy of one of the density functional theory (DFT) functionals and density functional based tight binding (DFTB) method in explaining the OER steps. The comparative study reveals that DFTB can be used for performing metadynamics simulations quipped with much less computational cost than DFT functionals. By both Perdew-Burke-Ernzerhof and DFTB methods, the third step is revealed to be the rate-determining step with an energy barrier of 21.19 ± 0.51 and 20.23 ± 0.20 kcal mol −1 , respectively. DFTB gives an impression of being successful in predicting the energy barriers of OER in 4e-transfer pathway and comparable to the DFT method, and we would like to extend the use of DFTB for further studies with a sizable and complex system.

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Electronic properties of chemically doped graphene

Cited by 51 publications

References 144 publications

Impact of nitrogen doping on the band structure and the charge carrier scattering in monolayer graphene

Impact of nitrogen doping on the band structure and the charge carrier scattering in monolayer graphene

One-Step Plasma Synthesis of Nitrogen-Doped Carbon Nanomesh

Comparative first principles‐based molecular dynamics study of catalytic mechanism and reaction energetics of water oxidation reaction on 2D‐surface

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