Density functional study of structural defects in h-BNC₂sheets

Abstract

Structure, energetics, electronic and magnetic properties of single and double vacancies and Stone-Wales defects in h-BNC(2) sheets have been calculated using the planewave pseudopotential method within density functional theory. The formation energy of a defect strongly depends on its location within the sheet. In some cases, though not all, the energy ordering of various defects can be rationalized in terms of the strengths of various bonds that are broken or created during the defect formation. Single vacancy defects have rather low migration barriers, and the energy cost of double vacancies is smaller than that of two isolated single vacancies. Barriers of formation for Stone-Wales defects at the interfaces are large, but those for healing these defects are quite small. Therefore, they can heal easily even at moderate temperatures. Thus, double vacancies are the most likely defect structures in these sheets. Many of the defects possess finite magnetic moments. Unlike BN sheets and graphene, some of the double vacancies and Stone-Wales defects are also found to possess finite moment.

Adsorption mechanism of different toxic gases onto pristine BNC2 and Al-doped BNC2 monolayers

“…Before discussing the adsorption behavior of gas molecules on pristine BNC 2 and Al@BNC 2 , we are going to present the structural and electronic properties of BNC 2 and Al@BNC 2 ML. Based on our earlier study, 47,49 we have considered the structure of ternary BNC in which graphene and h-BN domains are completely separated. As noted earlier, the selected model consists of 12, 12, and 32 atoms of B, N, and C atoms, respectively.…”

“…All these results are consistent with earlier studies. [47][48][49] Additionally, the structure of Al-doped BNC 2 is optimized using spin-polarized computations by taking into account all three substitutional sites (B/N/C) in the BNC (E form ) for all three sites (B/N/C). The E form of the Al@BNC 2 ML is calculated by using the equation:…”

“…Recently, researchers have predicted and experimentally synthesized a number of ternary configurations with B-N-codoping in the graphene sub lattice. [39][40][41][42][43][44][45][46][47][48][49][50][51] Theoretically, many configurations of hexagonal BNC have been predicted, out of which BNC 2 MLs with separate graphene and h-BN domains are found to be dynamically stable. [44][45][46][47][48][49][50][51][52] The electronic structure of BNC 2 showed high carrier mobility and a stoichiometrydependent band gap.…”

“…[39][40][41][42][43][44][45][46][47][48][49][50][51] Theoretically, many configurations of hexagonal BNC have been predicted, out of which BNC 2 MLs with separate graphene and h-BN domains are found to be dynamically stable. [44][45][46][47][48][49][50][51][52] The electronic structure of BNC 2 showed high carrier mobility and a stoichiometrydependent band gap. The semiconducting nature of BNC 2 MLs has shown their potential application in optoelectronics and nano-electronics.…”

Electronic, magnetic, and spin‐polarized transport properties of hybrid graphene/boron‐nitride nanoribbons having 5‐8‐5 line defects at the heterojunction

“…Regarding theoretical studies, effects of anti‐site and vacancy defects on structural and energetic properties of hybrid BNC sheets were studied by Pruneda (). Srivastava and Sen () systematically calculated structural, electronic, and magnetic properties of defective hybrid BNC 2 sheets. Unlike BN and graphene sheets, the finite moment was found at some of the double vacancies and Stone‐Walse defects.…”