Size dependence in the electronic and optical properties of a BN analogue of two-dimensional graphdiyne: A theoretical study

Abstract

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. © 2020 Elsevier B.V.