Boron and nitrogen doping in graphene: an experimental and density functional theory (DFT) study

Abstract

Boron (B) and Nitrogen (N) doped few layer graphene (BNG) is directly synthesized via electric arc discharge (EAD) method. NH 3 and BCl 3 gas mixtures are used in the synthesis atmosphere. Raman spectroscopy is used to determine graphene's purity and number of layers. The investigation of structure and morphology of pristine graphene and BNG are carried out via Transmission Electron Microscopy (TEM). The presence of B and N in the structure of graphene is detected by Energy Dispersive X-ray Spectroscopy (EDS) analysis. Elemental mapping show that N and B are distributed homogeneously in the graphene structure. It is observed that doping process did not affect the positions of the D, G and 2D bands in the Raman spectroscopy. The effect of doping on the number of layers of graphene is found negligible. TEM results exhibit that pristine graphene and BNG have 5 to 6 layers. Besides, the theoretical calculations based on Density Functional Theory (DFT) are employed to support experimental studies. Theoretical results based on DFT showed that bonding of B and N is favorable.

Doped Graphene Quantum Dots UV-Vis Absorption Spectrum: A high-throughput TDDFT study

“…There are several TDDFT studies in the literature that provide excited states and absorption spectra of GQDs of particular size and dopant content. Some of those past work focus on GDQs in specific shapes such as triangle or hexagonal while some others focus on different percentages of a single dopant element [16][17][18][19][20][21][22][23][24][25][26][27]. These individual studies do not adequately capture the mapping between the various possible GQD structures and their absorption spectra.…”

Hydrothermal Synthesis of Nitrogen, Boron Co-Doped Graphene with Enhanced Electro-Catalytic Activity for Cymoxanil Detection

“…All the characteristic graphene bands are visible in the Raman spectrum of the sample: the defect (D) band at ~1356 cm −1 ; the graphite band (G) at ~1608 cm −1 and the 2D band at ~2690 cm −1 . D band intensity is higher than the relative intensity of the G band indicating that B and N atoms were introduced into the lattice of graphene creating more defects [ 38 ]. The I D /I G ratio gives an indication of the defect-free domains and is related to the in-plane crystallite size (L a ) as shown by Equation (1) [ 39 ]: where E l represents the laser excitation energy (2.33 eV).…”

Generalized Maxwell-Higgs vortices in models with enhanced symmetry

“…We believe one may attempt to model vortices in multi-layer graphene by considering systems similar to those investigated in the present work. One may, for instance, consider distinct graphene layers, doping each layer with distinct percentage of Boron and Nitrogen atoms; see, e.g., [81,82] and references therein. Also, it is possible to add an imposition of the form A {a} k = A {b} k , for a = b in our equations (i.e., considering two or three scalar fields coupled to the same gauge field), at least in some bilayer and trilayer conformations.…”