Band gap opening in methane intercalated graphene

Hargrove, Jasmine J.; Shashikala, H. B. Mihiri; Guerrido, Lauren; Ravi, Natarajan; Wang, Xiaoqian

doi:10.1039/c2nr30823a

Cited by 19 publications

(14 citation statements)

References 41 publications

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“…Specifically, for graphite, local-density approximation overestimates the binding between the graphene layers, while GGA is very weak in binding. 37,38 Inclusion of the dispersion correction yields the correct layer distance of 3.719 Å, which is in good agreement with experiments. 37 …”

Section: Computational Detailssupporting

confidence: 83%

“…26 The effect of doping can be readily clarified by the shift of the Dirac point in the band structure. 38 As seen from Figure 2, the Dirac point is located at the Fermi level in pristine graphene as well as in the cis -DR1P/graphene hybrid, whereas the corresponding Dirac point is shifted upward from the Fermi level in the trans -DR1P/graphene hybrid. The bands associated with the two DR1P isomers are characterized as flat bands, in contrast with the dispersed bands of graphene.…”

Section: Resultsmentioning

confidence: 86%

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Tunable Doping in Graphene by Light-Switchable Molecules

2012

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Noncovalent functionalization provides an effective way to modulate the electronic properties of graphene. Recent experimental work has demonstrated that hybrids of dipolar phototransductive molecules tethered to graphene are reversibly tunable in doping. We have studied the electronic structure characteristics of chromophore/graphene hybrids using dispersion-corrected density functional theory. The Dirac point of noncovalently functionalized graphene shifts upward via cis–trans isomerism, which is attributed to a change in the chromophore’s dipole moment. Our calculation results reveal that the experimentally observed reversible doping of graphene is attributed to the change in charge transfer between the light-switchable chromophore and graphene via isomerization. Furthermore, we show that by varying the electric field perpendicular to the supramolecular functionalized graphene, additional tailoring of graphene doping can be accomplished.

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Section: Computational Detailssupporting

confidence: 83%

Section: Resultsmentioning

confidence: 86%

Tunable Doping in Graphene by Light-Switchable Molecules

2012

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“…This reduced coupling, mediated through hopping between C-p and intercalant orbitals, in principle determines the critical (maximum) interlayer condensate transport in the BiSFET. We also note that band structure obtained for methane-intercalated bilayer graphene 35 for both AA and AB stacking turn out to be very similar. Our results for AA stacking can thus be qualitatively extended to intercalated AB stacked graphene, probably due to indirect interaction between the C layers.…”

Section: Electronic Structuresupporting

confidence: 51%

Theory and synthesis of bilayer graphene intercalated with ICl and IBr for low power device applications

Jadaun

Movva

et al. 2013

Journal of Applied Physics

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Graphene intercalation materials are potentially promising for the implementation of the ultra-low power, excitonic-condensate-based Bilayer pseudoSpin Field-Effect Transistor (BiS-FETs) concept, as well as other novel device concepts requiring a graphene interlayer dielectric. Using density functional theory (DFT) we study the structural and electronic properties of bilayer graphene intercalated with iodine monochloride (ICl) and iodine monobromide (IBr).We determine the structural configuration of ICl and IBr graphene intercalation compounds (GICs). We also conduct an in-depth exploration of inter-layer electronic coupling, using ab initio calculations. The presence of intercalants dopes the graphene layer. It also reduces, but does not eliminate, the electronic coupling between graphene layers, which may enable BiSFET operation. In addition, we present experimental results for ICl-GIC synthesis and characterization.

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“…It has been shown that pure AAstacked BLG has multiple linear dispersion bands. The linear dispersion bands are mainly due to the electronic interlayer coupling that is suppressed by the Pauli repulsion between the graphene layers [32]. The first observation of our results is that linear dispersion around the K-point is not seen anymore in the vicinity of the Fermi energy.…”

Section: Resultsmentioning

confidence: 51%

Study of BC$_{14}$N-bilayer graphene: Effects of atomic spacing and interatomic interaction between B and N atoms

Abdullah,

Rashid,

Gudmundsson

2021

Preprint

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We study the effects of an attractive interaction between the boron (B) and the nitrogen (N) atoms doped in a bilayer graphene (BLG), BC 14 N, on the electronic, the thermal and the optical properties for two different types of a doping process: First, both the B and the N atoms are doped in the same layer while the other layer is undoped. Second, the B and N atoms are doped in both layers. An attractive interaction between the B and N atoms does not influence the interlayer interaction in the first case, while it does in the second case. We find that the strong B-N attractive interaction in one layer induces metallic behavior due to the crossing of the valence band and the Fermi energy, while the strong attractive interaction between both layers induces a semiconductor property arising from the emergence a bandgap. We therefore confirm that the metallic-like BLG is not a good material for thermal devices because it has a low figure of merit, while we notice that the semiconductor-like BLG has a high Seebeck coefficient and figure of merit as well as a low thermal conductivity. The strong attractive interaction of the B-N atoms between the layers gives rise to a prominent peak to appear in dielectric function, the excitation and the absorption spectra in the low energy, visible range, while a very weak peak is seen in the case of a strong attractive interaction between the B and N doped in one layer. Controlling the B and N atomic configurations in the BLG may help to improve the material for use in both thermoelectric and optoelectronic devices.

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Band gap opening in methane intercalated graphene

Cited by 19 publications

References 41 publications

Tunable Doping in Graphene by Light-Switchable Molecules

Tunable Doping in Graphene by Light-Switchable Molecules

Theory and synthesis of bilayer graphene intercalated with ICl and IBr for low power device applications

Study of BC$_{14}$N-bilayer graphene: Effects of atomic spacing and interatomic interaction between B and N atoms

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