Transition of wide-band gap semiconductor h-BN(BN)/P heterostructure via single-atom-embedding

The band gap transitions in boron nitride/phosphorene (h-BN/P) heterostructures are investigated by singleatom-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.