Structure of BCJSf. For the compound BC2N synthesized by Sasaki et al.

Structure of BCJSf. For the compound BC2N synthesized by Sasaki et al. [reaction (6)], three possible atomic arrangements in the BQN monolayer (Fig. 7) have been studied by using the pseudopotential local-orbital calculation by Liu et al. [13]. Model II, which maximizes chemical bond strength, has the lowest total energy (Table 2). For model I, the energy is found to be minimized when all the interior angles are 120°, while in models II and III, the angles deviate from 120° by as much as ±2° and ±18°, respectively. The electronic band structures calculated suggest that models II and III are semiconducting with indirect gaps of 1.6 and 0.5 eV, respectively, while model I is a metal. The electrical conductivity and the band gap of BQ>N indicate that the material is a small-band-gap semiconductor. These results are discussed in Section III.A.3.