Structural analogues of graphyne family: New types of boron nitride sheets with wide band gap and strong UV absorption

Abstract

The electronic and optical properties of newly-designed boron nitride (BN) sheets analogue structurally to the graphyne family, composed of BN hexagons (sp 2) and linear BN chains (sp), have been explored by the first-principles calculations. Calculations indicate that the new BN sheets are wide band gap semiconductors. The predicted band gaps (3.803–4.202 eV) are remarkably larger than the corresponding graphyne family. These BN sheets demonstrate a strong absorption behavior in a quite wide UV region with a notable size dependence of their optical properties on the BN chain length.