All sp2 hybridization BN polymorphs with wide bandgap

Four new boron nitride polymorphs hP24 BN, hP18-I BN, mP36 BN, and hP18-II BN with sp2 hybridization are investigated in this study by first-principles calculations, including the structural properties, stability, elastic properties, anisotropy, and electronic properties. Predicted by the electronic band structure, all the BN polymorphs in hP24, hP18-I, mP36, and hP18-II phase are wide bandgap semiconductor materials with a bandgap of 2.97–4.72 eV. Meanwhile, the bandgap of hP24 BN is larger than that of ZnO, and the bandgaps of hP18-I BN, mP36 BN, and hP18-II BN are larger than those of GaN and SiC. The new boron nitride polymorphs have mechanical stability, dynamic stability, and thermodynamic stability by analyzing the elastic constants, phonon spectra, and related enthalpies. The values of B/G of hP24 BN, hP18-I BN, mP36 BN, and hP18-II BN are all larger than 1.75, which confirms that they are ductile materials. Their densities are around 2.100 g/cm3, which are smaller than that of the c-BN (3.466 g/cm3). BN polymorphs in this study show different degrees of anisotropy in Young's modulus, and hP24 BN has the largest anisotropy in Young's modulus, while mP36 BN displays the smallest Young's modulus anisotropy.