A DFT study on the functionalization of a BN nanosheet with PCX, (PC=phenyl carbamate, X=OCH3, CH3, NH2, NO2 and CN)

B 36 borophene as an electronic sensor for formaldehyde: Quantum chemical analysis

“…Until now, numerous studies have focused on the graphene-like inorganic and all-boron monolayers because they are of great importance as graphenes [33][34][35][36][37][38][39][40][41][42][43]. Since all-boron honeycomb hexagonal networks are electron deficient, it has been found that B atoms cannot generate these kinds of structures [42].…”

Carbon-Doped Hexagonal Boron Nitride: Analysis as π-Conjugate Molecules Embedded in Two Dimensional Insulator

“…Synthetic attempts by chemical vapor deposition using well-defined synthesized molecules have started [9] and surface scientific techniques, such as scanning tunneling microscopy/spectroscopy, are revealing the relationship between the structure and the electronic properties [10,11]. Theoretical approaches have also been made from the association with graphene nanoribbons and two dimensional quantum dots [12][13][14][15][16][17][18][19][20][21][22][23][24][25]. The results of the previous studies can be summarized as follows: (1) C-C bonds are more stable than C-N or C-B bonds, and carbon atoms tend to segregate.…”

First principles studies of electronic and optical properties of helium adsorption on Sc-doped BN monolayer

“…Their results showed that Pt@graphene system is more sensitive than pure graphene to sense hydrogen and water molecules [45]. Also, Peyghan and colleagues studied adsorbing of different molecules on semiconductor monolayers and nanotubes, such as BN and AlN by first principles calculations [46][47][48]. They found that doping of some metallic atoms in these systems is a good technique to sense gas molecules, so in the next part of this study, the electronic and optical properties of He adsorbed on Sc-doped BN monolayer have been calculated.…”