Analogous Atomic and Electronic Properties between and Defects in Hexagonal Boron Nitride

Figure 3

(a) Charge transition level (CTL) of defects. For , CTL between 1+ and neutral state is shown while it is between neutral and 1− charge state for , where our calculated band gap is 4.32 eV. (b) Schematic representation of types of the optical transition. The -axis is for the configuration coordinate which indicates distances among atomic configurations, where is for the lowest energy atomic configuration of the electronic ground state while for that of an electronically excited state. In the table, optical absorption , emission , and ZPL energies are shown for the two defect structures. (c) Isosurface representation of the squared amplitude of wave functions of HOMO and LUMO. The mirror axis of symmetry is chosen as -direction and its perpendicular direction in the plane of a single atomic layer is along -axis.

(a)

(b)

(c)