The unique Raman fingerprint of boron nitride substitution patterns in graphene

Abstract

Boron nitride-substituted graphene (BNsG) two-dimensional structures are new materials of wide technological interest due to the rich variety of electronic structures and properties they can exploit. The ability to accurately characterize them is key to their future success. Here we show, by means of ab initio simulations, that the vibrational Raman spectra of such compounds are extremely sensitive to substitution motifs and concentration, and that each structure has unique and distinct features. This result can be useful as a guide for the optimization of production processes.

Ab initio electronic transport and thermoelectric properties of solids from full and range-separated hybrid functionals

“…The structures we have studied are reported in the bottom panel of Figure 4 and have been picked among the many that have been studied by one of the authors in a previous work, focused on the peculiar features of their Raman spectrum. 47 The computational setup (basis set, thresholds, geometry) adopted here are exactly the same as used in that work.…”

The Effects of Random Porosities in Resonant Frequencies of Graphene Based on the Monte Carlo Stochastic Finite Element Model

“…Besides, the Raman spectrum is a useful supplement in the experimental measurements of graphene [ 33 ]. In addition, tight-binding potentials [ 34 , 35 , 36 ], density function theory (DFT) [ 37 , 38 , 39 ] and molecular dynamics (MD) simulation [ 40 , 41 ] are the frequently used approaches. Gupta [ 42 ] used MD simulation and the predicted resonant frequencies were 1.7581 THz, 4.0706 THz, 4.7201 THz and 7.0325 THz in the first- to fourth-order vibration modes, respectively.…”

“…Monte Carlo simulation is used to propagate the random distributed atomic vacancy defects in graphene. In Section 3 , based on mathematical statistics and probability analysis, resonant frequencies of porous graphene are compared with the reported results in literature [ 35 , 36 , 37 , 38 , 39 , 40 , 41 , 42 , 43 ]. Furthermore, Section 3 also provides the discussion about the effects of atomic vacancy defects and bond-breaking defects in the vibration behavior of porous graphene.…”

Transfer‐Free Synthesis of Lateral Graphene–Hexagonal Boron Nitride Heterostructures from Chemically Converted Epitaxial Graphene

“…We do not believe that the shift could be a result of strain since a redshift would suggest tensile strain, whereas epitaxial graphene tends to be under compressive strain, rather we support the hypothesis of the formation of h‐BN in layers below the surface. Maschio et al calculated the Raman spectra of various configurations of h‐BN substituted graphene and demonstrate complex peak structures between 1200 and 1400 cm −1 depending on the size and interface of the h‐BN substitution motifs which may provide an alternative explanation for a shifted h‐BN Raman mode. We note that the decrease in the graphene D‐band intensity after chemical conversion is corroborated by the disappearing D′ shoulder in the G peak (see Figure S2 in the Supporting Information), and the conclusion of reduced defect density based on the I D / I G ratio is independent of the D band peak deconvolution (Table S1, Supporting Information).…”