First-Principles Study on the Structural, Electronic, Optical, Mechanical, and Adsorption Properties of Cubical Transition Metal Nitrides MN (M = Ti, Zr and Hf)

Systematic investigation of structural, electronic, optical, mechanical, and adsorption properties of group-IV cubical transition metal nitrides MN (M = Ti, Zr and Hf) is presented in this paper. The structural characteristics, projected densities of states (PDOS), mechanical strength, optical, and adsorption properties have been calculated using first-principles based on density functional theory (DFT). The findings of the comparative and theoretical study showed that, amongst MN, HfN has comparatively higher optical conductivity. Its higher absorption coefficient and least reflectivity ensure the availability of adequate light on its surface. HfN is also found to be more thermally stable with cohesive energy of − 19.112 eV/atom and formation enthalpy of − 5.169 eV/atom. Further, the higher bulk modulus (286 GPa), Young’s modulus (600 GPa), and shear modulus (261 GPa) also ensured its remarkable mechanical strength. Apart from this, the calculated lower adsorption energy (2.3 eV) of H₂O molecule over the surface of HfN showed an improved performance in the corrosive environment. The results give a clear indication that HfN may prove as an effective alternative candidate to be utilized in many modern bioelectronics applications.