Exploring The Structural And Electronic Properties Of Gec/Bp Van Der Waals Heterostructures

The structural and electronic properties of germanium carbide/boron phosphide (GeC/BP) van der Waals het-erostructures are investigated under the impacts of biaxial and vertical strains via first-principle calculations. Among the six high symmetric stacking configurations, the two with the lower binding energies are systemati-cally studied. From the element-projected band structures, it can be seen GeC/BP heterostructures possess type-II band structures. Our results show that the band gap can be modulated via biaxial and vertical strains. The band gaps increase first then decrease with increasing biaxial strain. While with the interlayer distance increasing, the band gaps increase, and at last tend to a stable value slowly. More importantly, a semiconductor to metal transition occurs with the narrowing of the interlayer distance for AB3 stacking, indicating a vertical strain caused switching behavior.