The tunability of electronic and transport properties of InSe/MoSe2 van der Waals heterostructure: A first-principles study

Van der Waals (vdW) heterostructure is an inclusive platform to exploit the excellent properties of two-dimensional (2D) materials. In this study, InSe/MoSe2 vdW-heterostructure (vdW-HS) was designed, and the First-principles calculation was applied to study its characteristics and the effect of biaxial strain. This vdW-HS is a type-II indirect bandgap (0.11 eV) semiconductor and was proven to possess great stability and mechanical properties, with elastic properties that can be enhanced under compressive strain. Interestingly, the bandgap can be tuned to a large extent, from indirect to direct and 0.464 eV to 0.001 eV. Moreover, the optical properties are superior, the light absorption is improved compared to the isolated monolayers due to the decrease of bandgap. These optical properties (absorption coefficient, reflectivity, and photoconductivity) can also be tuned by mechanical strain. The calculations show that the heterostructure exhibits excellent transport properties, the electron mobility increased to 3881.93 cm2V−1s−1, while the hole mobility got strengthened to 3.87E+5 cm2V−1s−1 under biaxial strain. All the findings show the superior prospects of InSe/MoSe2 vdW-HS in the field of optoelectronic devices, such as solar energy.