Abstract
Abstract Strain modulation is one of the most popular tuning methods for the electronic properties of low-dimensional systems. In the present work, by using first-principle calculations, strain engineering is used to module the band gap transition of two novel van der Waals (vdW) heterostructures based on 2D Blue Phosphorene (Blue P) supported on XC (X = Ge, Si), producing Blue P/XC bilayer systems. The results show that the biaxial strain is more effective than uniaxial strain for controlling the electronic properties of Blue P materials. The band gap of Blue P/GeC vdW heterostructures increases when increasing the strain value from −8% to 0%, whereas after 0% strain value not increases in the band gap is observed. The band gap of Blue P/SiC vdW heterostructures increased and reached the maximum of 1.09 eV at strain value of 0%, and it decreased with further increasing of strain value. The present work provides an effective avenue to tune the electronic structure and band gap of Blue P/XC vdW heterostructures.
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