Strain-tunable band gap of BC_3 sheet: A first-principles investigation

摘要

The effect of strain on the electronic properties of BC_3 sheet was studied by using first-principles density functional theory. It is found that the band gap of BC_3 sheet increases gradually when the applied tensile strain ranges from 0% to 12.5%. While the band gap decreases as the compressive strain is applied, especially resulting in the semiconductor-metal transition at some strain. Further analysis shows that the change of band gap mainly results from the variation of the energy of valence band maximum (VBM), which is related to the strength of the bonding state. The proposed mechanical control of the electronic properties will widen the application of BC _3 sheet in future nanotechnology.