Stability and electronic structure of BN negative disclination

We investigate, using first-principles calculations, the stability and electronic structure of disclinations, in nitride boron monolayers, with angle of θ=-60∘θ=-60∘, called saddle-like compounds. Such structures present antiphase boundaries (APBs) that cause a reduction of the work function of the nanosaddle, relative to the BN bulk value, by as much as 3.5eV. Our results also indicate that nanosaddles with a lower number of B–B and N–N are the most stable among the studied structures. In addition, we find that APBs with carbon can enhance their stability.

Nitride boron nanosaddle with -60∘-60∘ disclination and anthiphase boundary nitrogen. Boron, nitrogen and hydrogen are represented in yellow, blue, and white, respetively.Figure optionsDownload full-size imageDownload as PowerPoint slide