Stability and electronic structure of BN negative disclination

摘要

We investigate, using first-principles calculations, the stability and electronic structure of disclinations, in nitride boron monolayers, with angle of theta = -60 degrees, 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 3.5 eV. 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. (c) 2005 Elsevier Inc. All rights reserved.