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Two-dimensional dodecagonal boron nitride is designed via first principles calculations. Calculations unveil that the proposed two-dimensional dodecagonal boron nitride is energetically stable and less dense than what is observed with hexagonal and octagonal configurations of two-dimensional boron nitride. Furthermore, it is found that modifying the atomic configuration of two-dimensional boron nitride can tune the band structure. In particular, a direct bandgap of 5.2 eV is observed for two-dimensional dodecagonal boron nitride while a direct bandgap of 5.79 eV and an indirect bandgap of 5.20 eV are observed for the hexagonal and octagonal configurations, respectively. Thus, tailoring atomic configurations demonstrates the possibility to tune the electric band structures of two-dimensional materials. [ABSTRACT FROM AUTHOR]

The band gap transitions in boron nitride/phosphorene (h-BN/P) heterostructures are investigated by single-atom-embedding via first principles calculations. In particular, single-atom-embedded heterostructures are designed by embedding 10 different single atoms between the h-BN/P bilayers to compare the transition of properties against the pure h-BN/P heterostructure. Thermodynamic evaluation reveals that the embedded atom plays an important role in the stability of heterostructure formation; as a result, Na, Pd and Pt embedded heterostructures are energetically stable. The stable Na, Pd and Pt embedded h-BN(BN)/P heterostructures are subsequently evaluated in terms of their electronic structures for comparison with the pure h-BN(BN)/P heterostructure. The band gaps of the Na, Pd and Pt embedded heterostructures are revealed to be lower (1.5–1.8 eV) than the wide band gap of the pure h-BN/P heterostructure (= 2.425 eV) by GLLB-sc functional calculations. Novel band gap engineering of h-BN/P heterostructures is revealed through single atom doping, transforming them into promising photoelectric materials for solar energy conversion devices. [ABSTRACT FROM AUTHOR]