Band gap modulation of penta-BCN through different ways

The electronic structures of a series of penta-BCN monolayers with point-defect, compression and tensile strains, and heteroatom substitution were investigated by the first principle calculations. It was found that the ±10% biaxial strains on penta-BCN monolayer lead to a change in band gap from 2.65–3.37 eV. The B and N point-defects open the magnetism and a significant decrease in band gap of penta-BCN monolayer. The influences of heteroatoms on band gap of penta-BCN were also studied. It was shown that the substitution of Al and Ga lead to a significant decrease in band gap. Our study indicates that the band gap of penta-BCN can be efficiently modulated through different ways, which will expand the application of penta-BCN in photoelectric and photovoltaic fields.