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

Abstract

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.

Adsorption and diffusion of alkali‐atoms (Li, Na, and K) on BeN dual doped graphene

“…However, the likely dendrite formation will result in poor charge/discharge rate . Fortunately, the chemistry of graphene can easily be modified by certain techniques, among which doping is regarded as the simplest and efficient way . It is advantageous to dope graphene with the neighbors (B and N) and next neighbors (Be and O) atoms due to the relatively similar atomic radii of these atoms .…”

“…[18][19][20] Fortunately, the chemistry of graphene can easily be modified by certain techniques, among which doping is regarded as the simplest and efficient way. [21][22][23][24][25][26] It is advantageous to dope graphene with the neighbors (B and N) and next neighbors (Be and O) atoms due to the relatively similar atomic radii of these atoms. [5,21,24] Additionally, the toxicity of Be is well-known but this cannot restrict the use of Be in practical applications such as in optoelectronics.…”

Insight into the Interactions of Amyloid β‐Sheets with Graphene Flakes: Scrutinizing the Role of Aromatic Residues in Amyloids that Interact with Graphene

“…[15] In the last few years, graphene and graphene oxide (GO;a no xidized form of graphene) have becomeimportant in many research studies owing to their extraordinary electronic,mechanical, and biostructural characteristics. [16][17][18][19][20] The aggregation of amyloid b (Ab)w ith graphene andG O has been studied experimentally. [21][22][23] Mahmoudi and colleagues demonstrated that, through adsorption of amyloid monomers, large flakeso fG Os heets inhibit Ab fibrillization.…”

Oxygen‐Doped Zig‐Zag Molecular Ribbons

“…Inspired by silicon-based technologies,t he doping route has been recently affirmed as an effective strategy to prepare organic semiconductors with tailored optoelectronic properties. [1] Thec ontrolled replacement of carbon atoms with isostructural heteroatoms [2] gives access to congeners of sizedefined molecular graphenes. [3] In particular, the isolation of extended polycyclicaromatic hydrocarbons (PAHs) featuring zig-zag edges [4] such as m,n-perifusenes ( Figure 1, m and n designates the number of fused rings) [5] is challenging owing to their susceptibility toward O 2 .…”

“…Consistently,t he emission spectra shown in Figure 4r eflect the same trend, with the intense emission peak of 1 (l max = 540 nm, F fl = 0.38) significantly red-shifted with respect to that of 11 (l max = 457 nm, F fl = 0.48), with nanosecond lifetimes (Table 1). [10,22] Next, we examined the redox properties by cyclic voltammetry (CV) measurements and differential pulse voltammetry (DPV) ( (5), pentane (11), and toluene (1). [25]…”