Computational analysis of geometric structures and edge‐termination effects of boron‐nitride and edge‐termination boron‐nitride nanoribbons

In this work, we examined geometry, electronic structure, and edged termination effect of boron‐nitride nanoribbons (BNNRs) by employing localized Gaussian‐type orbital, periodic‐boundary condition, density functional theory (LGTO‐PBC‐DFT) calculations. Armchair (ABNNR) and zigzag (ZBNNR)‐type BNNRs are obtained and then bond lengths variation in two types of BNNRs are analyzed. We find that the B‐N bond length variation of ZBNNR is less diverse than that of ABNNR, and decreases with an increase in the ribbon width, monotonically. For those in ABNNR, it appears as an oscillatory convergence as a function of the ribbon width. The energy gap of edged termination ABNNR and ZBNNRs are also calculated using OH and SH as electron donating groups and CN‐, and Cl‐ as electron‐withdrawing groups. The introduction of SH‐ and Cl‐terminator significantly reduce the energy gap to the semiconducting region for ZBNNR, but for ABNNR. These calculated results may be exploited for nano‐electronic applications. To examine the surface behavior of the BNNRs, we also calculated their Raman shifts with the edge termination effects. BN nanoribbon: Geometric Structures and Edge termination effects.