Germanene/2D-AlP van der Waals heterostructure: Tunable structural and electronic properties

Abstract

Developing van der Waals heterostructures (vdWHs) utilizing vertical mounting of diverse two-dimensional (2D) materials is an efficient way of achieving favorable characteristics. Using first-principles calculations, we demonstrated the geometric configurations and electronic properties of germanene/2D-AlP vdWHs. We considered four high symmetric patterns that show a bandgap opening in the heterostructures of 200 meV–460 meV. The incorporation of spin-orbital coupling reduces the bandgap by 20 meV–90 meV. Both direct and indirect bandgaps were found from these high symmetric patterns, depending on the structural patterns. The charge density distribution and the partial density of states confirmed that germanene was the property builder of the heterostructure, in which 2D-AlP could be a decent substrate. The heterostructure bandgap can be widely tuned in the range 0 meV–500 meV by changing the interlayer separation between the two monolayers. The application of strain and external electric fields also significantly tailored the electronic structures of the heterostructures. Intriguingly, an exceptionally high carrier mobility of more than 1.5 × 105 cm2 V−1 s−1 was observed, which outperforms compared to other studies on germanene heterostructures. All these promising properties make the germanene/2D-AlP heterostructure a viable candidate for FETs, strain sensors, nanoelectronics, and spintronic devices.