First principles investigation of the optoelectronic properties of Molybdenum dinitride for optical sensing applications

The electronic and optical properties of the newly synthesized Molybdenum dinitride (MoN₂) in the hypothetical 2H structure analogous to MoS₂ is investigated using the Density Functional Theory (DFT) full potential linearized augmented plane wave (FP-LAPW) method and the Modified Becke-Johnson (mBJ) approximation. The aim is to investigate the optoelectronic properties of this compound for potential optical sensing applications and compare with the capabilities of MoS₂ in this field.

As compared to MoS₂, which is a semiconductor, MoN₂ is found to be a semi metal from the band structure and the density of states (DOS) plots. The dielectric function, optical conductivity and the optical constants, namely, the refractive index, the reflectivity, the extinction and absorption coefficients are evaluated and compared with those of MoS₂ and discussed with reference to the sensing performance.