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

Denis, Pablo A.; Iribarne, Federico

doi:10.1016/j.cplett.2016.06.032

Cited by 20 publications

(14 citation statements)

References 48 publications

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“…PN, SN, BeB, and BeN dual‐doped graphene (DDG) shows outstanding catalytic and electronic properties. These findings have also been extended to dual‐doped carbon nanomaterials containing Ge and N dopants, which showed enhanced performance for the oxygen reduction reaction, as suggested earlier by theoretical calculations …”

Section: Introductionsupporting

confidence: 69%

Triple‐Doped Monolayer Graphene with Boron, Nitrogen, Aluminum, Silicon, Phosphorus, and Sulfur

2017

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The structure, stability, electronic properties and chemical reactivity of X/B/N triple-doped graphene (TDG) systems (X=Al, Si, P, S) are investigated by means of periodic density functional calculations. In the studied TDGs the dopant atoms prefer to be bonded to one another instead of separated. In general, the XNB pattern is preferred, with the exception of sulfur, which favors the SBN motif. The introduction of a third dopant results in a negligible decrease of the cohesive energies with respect to the dual-doped graphene (DDG) counterparts. Thus, it is expect that these systems can be prepared soon. For SiNB TDG, the introduction of the B dopant reduces the gap opening at the K point and restores the Dirac cones that are destroyed in SiN DDG. On the contrary, for PNB TDG, the bandgap is increased with respect to PN DDG, probably because the introduction of B weakens the PN bonding, and thus the electronic structure is rather similar to that of P-doped graphene. Finally, with regard to the reactivity of the TDGs, for AlNB, PNB, and SNB the carbon atoms are more reactive than in their AlN, PN, and SN DDG counterparts. On the contrary, the reactivity of SiNB is lower than that of SiN DDG. Therefore, to increase the reactivity of graphene, Al, P, and S should be combined with BN motifs.

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Section: Introductionsupporting

confidence: 69%

Triple‐Doped Monolayer Graphene with Boron, Nitrogen, Aluminum, Silicon, Phosphorus, and Sulfur

2017

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“…30 In addition, boron can substitute carbon atom at the trigonal sites (BC 3 ), 37 whose electron accepting nature makes boron more affinitive to oxygen compared to carbon. 38,39 Therefore, we speculate that BG will have certain inuence on the oxidation dehydrogenation reaction, compared to G.…”

Section: àmentioning

confidence: 97%

Boron-doped graphene as a metal-free catalyst for gas-phase oxidation of benzyl alcohol to benzaldehyde

Cheng

Liu

et al. 2018

RSC Adv.

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“…Because in doped graphenes the gap size is rather small (0.25 eV) and the electric field required is large, the use of intrinsic BLG is less practical, in spite of the gap tunability. Therefore, in pursuing the gap enhancement in BLGs, similar to the case of monolayer graphene, several methods have been considered, such as doping [16][17][18][19][20][21], functionalization [22,23] or substrate influence [24,25]. * nemnes@solid.fizica.unibuc.ro Chemical doping of BLGs was further explored from different perspectives.…”

Section: Introductionmentioning

confidence: 99%

“…Single and dual doping has been extensively investigated in mono-and bilayer graphene systems [18]. In this paper we are particularly focused on the combined effect of doping and external electric field.…”

Section: Introductionmentioning

confidence: 99%

Electric and thermoelectric properties of graphene bilayers with extrinsic impurities under applied electric field

Nemneş

Mitran

Manolescu

et al. 2019

Physica B: Condensed Matter

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In contrast to monolayer graphene, in bilayer graphene (BLG) one can induce a tunable bandgap by applying an external electric field, which makes it suitable for field effect applications. Extrinsic doping of BLGs enriches the electronic properties of the graphene-based family, as their behavior can be switched from an intrinsic small-gap semiconductor to a degenerate semiconductor. In the framework of density functional theory (DFT) calculations, we investigate the electronic and thermoelectric properties of BLGs doped with extrinsic impurities from groups III (B, Al, Ga), IV (Si, Ge) and V (N, P, As), in the context of applied external electric fields. Doping one monolayer of the BLG with p-or n-type dopants results in a degenerate semiconductor, where the Fermi energy depends on the type of the impurity, but also on the magnitude and orientation of the electric field, which modifies the effective doping concentration. Doping one layer with isoelectronic species like Si and Ge opens a gap, which may be closed upon applying an electric field, in contrast to the pristine BLG. Furthermore, dual doping by III-V elements, in a way that the BLG system is formed by one n-type and one p-type graphene monolayer, leads to intrinsic semiconductor properties with relatively large energy gaps. Si-Si and Ge-Ge substitutions render a metallic like behavior at zero field similar to the standard BLG, however with an asymmetric density of states in the vicinity of the Fermi energy. We analyze the suitability of the highly doped BLG materials for thermoelectric applications, exploiting the large asymmetries of the density of states. In addition, a sign change in the Seebeck coefficient is observed by tuning the electric field as a signature of narrow bands near the Fermi level.

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

Cited by 20 publications

References 48 publications

Triple‐Doped Monolayer Graphene with Boron, Nitrogen, Aluminum, Silicon, Phosphorus, and Sulfur

Triple‐Doped Monolayer Graphene with Boron, Nitrogen, Aluminum, Silicon, Phosphorus, and Sulfur

Boron-doped graphene as a metal-free catalyst for gas-phase oxidation of benzyl alcohol to benzaldehyde

Electric and thermoelectric properties of graphene bilayers with extrinsic impurities under applied electric field

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