Two-dimensional Hexagonal Boron Nitride Research Articles

Quasi-particle energy band structure and core-electron transition energy calculation for two-dimensional hexagonal boron nitride

An ab initio quasi-particle energy band structure for hexagonal boron nitride is calculated with the one-particle many-body Green function approach including core-level electrons. Both the valence and conduction band widths are calculated to be narrow compared with the Hartree-Fock (HF) band width, and the core electron levels are shifted upward from the HF results. The calculated energy gaps from the boron 1s level to several upper valence and conduction levels are found to be close to the results of ESCA, photoemission and electron energy loss experiments.

A molecular calculation of electronic properties of layered crystals. II. Periodic small cluster calculation for graphite and boron nitride

Small (18-32 atoms) periodic clusters of two-dimensional hexagonal graphite and boron nitride are shown to represent some high-symmetry points in the Brillouin zone of the infinite crystal. Semi-empirical all-valence electron calculations are performed on these clusters and the binding energy, work function, bandwidth, band-to-band transition energy, band gap, charges and equilibrium distances are computed and compared with values obtained by tight binding and truncated crystal calculations. Favourable agreement with experimental data is obtained with selfconsistent calculations on these clusters.