First principle study on the structure, electronic and optical properties of MoS2/AlN hybrid bilayer: A DFT investigation

The first principle investigation on the structural and opto-electronic properties of heterobilayer MoS2/AlN has been performed using plane wave pseudo potential method under density functional theory. A direct band gap of 0.96 eV is found for the MoS2/AlN bilayer system. The calculated physical parameters of MoS2/AlN are noticed to be very close to bulk MoS2 and compare well with existing other theoretical results. The calculated projected density of states (PDOS) may be useful for understanding the nature of band gap. The optical properties of the MoS2/AlN layer such as dielectric function, reflectivity R(ω), absorption coefficient I(ω), energy-loss spectrum L(ω), and the refractive index n(ω) are calculated for parallel polarizations.