Design of graphene and B12N12 nanobud: structural, electrical, optical properties and its potential application in ammonia sensing

Abstract

Graphene molecule has very important properties such as high conductivity and high stability as well as remarkable optical properties, so it is suitable for use in many purposes. However, its use as an NH₃ adsorbent is limited. In this research, new nanobud structures were designed from the interaction of graphene and boron nitride nanocages. After designing the nanobud structures, quantum calculations were performed to determine their electrical and optical structural characteristics. Finally, the possibility of using nanobuds as ammonia absorbers and their efficiency in comparison with graphene and boron nitride were investigated. As a result of the calculations, it was shown that the imaginary frequency was not observed in the calculated IR spectrum of the designed nanobuds and the calculated coherent energy for these structures also confirmed the possibility of their formation. Calculation of the electrical properties of the designed nanobuds showed that their electrical properties are similar to graphene, indicating the presence of B₁₂N₁₂ does not have a great effect on the electrical properties of the nanobuds. Also, it was shown that the nonlinear optical properties calculated for the nanobuds are not only similar to graphene, but also better than graphene. Also, the absorption of visible and ultraviolet light by nanobuds is more similar to graphene, and even in some cases, the number of absorption lines for nanobuds is more than that of graphene. Finally, the calculations showed that unlike graphene, which is not a suitable absorbent for ammonia, the designed nanobud structure is suitable absorbent for ammonia molecules. It also predicted that the nanobud created by attaching a large number of B₁₂N₁₂ to the surface of graphene has electrical properties similar to graphene and absorption properties similar to B₁₂N₁₂.