BN Diamane-like Quasicrystal Based on 30° Twisted H-BN Bilayers and Its Approximants: Features of the Atomic Structure and Electronic Properties

The dodecagonal graphene quasicrystal (GQC) based on a 30° twisted bigraphene has been well investigated. Recently, the sp3-hybridizated carbon analog, the diamane quasicrystal as a H(F) functionalized GQC was proposed. Here we present a study of a similar sp3-hybridizated boron nitride 3-fold symmetry piezoelectric quasicrystal (BNnQC) based on a 30° twisted hexagonal BN bilayer (BNQC). The analysis of the atomic and electronic structures of its approximants based on 29.4° and 27.8° twisted h-BN bilayers has been carried by using of the density functional theory (DFT). The calculated values of the energy gaps ∼5 eV classify this predicted boron nitride material as a new wide-gap 2D quasicrystal.