In this study, we propose a new type of a BN analogue of two-dimensional (2D) graphdiyne. By DFTB, we carried out the changes in the electronic and optical properties of BNdiyne based on size. Higher binding energies with increase size ensure an increase in the stability of BNdiyne. Considerable decrease in the energy gap from 1.09 eV to 0.02 eV suggests BNdiyne transforms from a semiconductor to metal, thus an increase in electrical conductivity. The HOMO energy of BNdiyne with size contributes the stability. The increase in the size induces a decrease in adiabatic electron affinity and chemical hardness, but an increase in the refractive index, adiabatic ionization potential, electrophilicity index and maximum amount electronic charge index which enhance the energy stability of the BNdiyne during charge transfer. These findings herein indicate that new 2D-BNdiyne can be used in promising applications from nanosensors to solar cell applications.

在这项研究中，我们提出了一种新型的二维（2D）石墨二炔BN类似物。通过DFTB，我们根据尺寸对BNdiyne的电子和光学性质进行了更改。随着尺寸增加，更高的结合能确保BNdiyne稳定性的提高。能隙从1.09 eV显着降低到0.02 eV，表明BNdiyne从半导体转变为金属，从而提高了电导率。BNdiyne的HOMO能量具有一定的尺寸稳定性。尺寸的增加引起绝热电子亲和力和化学硬度的降低，但是折射率，绝热电离势，亲电性指数和最大电荷电荷指数的增加，这增强了BNdiyne在电荷转移期间的能量稳定性。