Photocatalytic applicability of HfN and tuning it with Mg and Sc alloys: A DFT and molecular dynamic survey

In this work, we study the phononic, electronic, elastic, thermodynamic, and optical properties of two rock salt (B1) and zinc blend (B3) structures of Hafnium Nitride (HfN) and its alloys with Mg and Sc. Our calculations were performed using the density functional theory (DFT) method and molecular dynamic (MD) simulations. Raman and IR active modes for the B1 structure show high quality for hard materials and the powerful bond between different types of atoms. Electronic band structures exhibit semiconductor behavior for Mg alloys that could be appropriate for semiconductor devices. Moreover, the spatial dependence of elastic modulus for B3 structure represents lower anisotropy than rock salt. The absorption spectrum of the MD method for B1 at 100 K shows a higher amount of absorption than the lower temperatures but, after that, it tends to constant values for 300, 400, 500, and 600 K.