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 image, 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 image. 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.