First Principle Study On Poresize Tunable Boron Nitride With Armchair Sidewalls

Using the first-principles method based on the density-functional theory, we predict a kind of semiconductor boron nitride(BN) net structure, which seems like honeycomb, so we named this structure the Honeycomb Boron Nitride Foam(HBNF). HBNF both has sp2 and sp3 hybridized bonds, different with other porous boron nitride material, the sidewalls of HBNF are all armchair BN nanoribbons(ABNNRs), so HBNF can be built up by ABNNRs. Their stabilities are examined according to thermodynamics, lattice dynamics and Born-Huang mechanical criteria. From the result of the stabilities examination, we can know that all of the structure we built are stable besides 3-HBNF. Our calculations show that the band gap of Na-HBNF depends on its poresize. With the increase of its poresize the bandgap increases, while the poresize is over 6nm, bandgap converge to be a constant (3.8 eV).