Somayeh Behzad

The structural,electronic and optical properties of bilayer graphyne like BN sheet (BNyne) with different stacking manners have been explored by the first-principles calculations.The stabilities of α-BNyne bilayers with different stacking manners are compared. The α-BNyne Bilayers have wide band gaps.Compared to the single α-BNyne, the numbers of energy bands are doubled due to the interlayer in-Teractions and the band gap is reduced. The AB-Icon figuration has adirect band gap while the band gap becomes indirect for AA-II. The calculated ε2(ω) of bilayer α-BNyne for(Eǁx) is similar to that of themonolayer α-BNyne, except for the small changes of peak positions and increasing of peak intensities.For (Eǁz), the first absorption peak occurs at 3.86eV,and the prominent peak of monolayer at 9.17eV becomes broadened. These changes are related to the new transitions resulting from the band splitting.