DFT characterization of a new possible two-dimensional BN allotrope with a biphenylene network structure

Abstract

The pioneering work on the newly experimentally synthesized biphenylene network C has triggered a worldwide tide of research on its family material counterparts. In this study, a biphenylene network BN structure was theoretically characterized by density functional theory (DFT) calculations. Initially, the structure's mechanical and thermal stabilities were evaluated. There were no imaginary frequencies in the phonon dispersion curve, indicating that the structure was mechanically stable. Additionally, the energy barrier for forming a biphenylene network BN structure from perfect pristine 2D h-BN is substantially less than that for forming a biphenylene network C from a perfect graphene sheet, as can be explained from the greater structure distortion in the biphenylene network BN with lower bond stress which thus caused lower energy. The electronic band structure and detailed projected density of states analysis indicated that the biphenylene network BN is a semiconductor with the valence band maximum (VBM) and the conduction band minimum (CBM) states from the p_z orbitals of N and B atoms with sp² hybridization. Finally, a bilayer structure was also proposed. Our obtained results provide more insights into two-dimensional biphenylene network BN based structures and those family materials which could be widely used in relevant nanoelectronic devices.