Electronic, optical, vibrational and thermodynamic properties of phaBN structure: a first principles study
J. M. Pontes,
N. F. Frazão,
David L. Azevedo
et al.
Abstract:In 2015, a new two dimensional (2D) carbon allotrope, called phagraphene, was theoretically proposed. Based on this structure, we propose here a new boron nitride structure called phaBN. It is composed by three types of rings: pentagons, hexagons and heptagons. We investigate the electronic, optical, vibrational and thermodynamic properties of phaBN using first-principles calculations in a density functional theory (DFT) framework. Our calculations revealed that the phaBN has an energy gap of 2.739 eV, which i… Show more
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