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ZrNCl and HfNCl belong to a class of layered transition metal nitride halidesMNCl (M= Zr,H). They are from the space group R-3m (No-166) and crystallize inthe rhombohedral structure. Both of these materials have shown promisingsemiconducting behaviors. Recent studies have shown their versatility assemiconductors and also as superconductors when intercalated with alkalinemetals. This paper explores the mechanical, optical and electronic propertiesof these two semiconducting crystals in depth. A comparative study between thetwo materials in their elastic constants, anisotropy measures, electronicdensity of states and band structures, optical spectra has been performed withfirst principles density functional theory (DFT) based calculations within thelocal density approximation (with appropriate U for the energy gap calculationsin case of HfNCl). HfNCl is more machinable than ZrNCl and is relatively softeras indicated by the lower Debye temperature. ZrNCl has stronger layering due towhich it exhibits brittle nature. HfNCl has a larger band gap. ZrNCl is abetter reflector of ultraviolet radiation. On the other hand HfNCl is a goodultraviolet absorber. Both materials are anisotropic in regards to structure,electronic energy dispersion and optical parameters. Overall, the degree ofanisotropy is more prominent in ZrNCl compared to that in HfNCl. Possiblesectors for applications of ZrNCl and HfNCl semiconductors are discussed.

A comparative study of the physical properties of layered transition metal nitride halides MNCl (M = Zr, Hf): DFT based insights