A first principles insight on structural, electronic, optical and mechanical properties of ZrCl4

In this paper, using density functional theory (DFT), we present a systematic computational investigation on ZrCl₄ in respect of electronic, structural, optical, mechanical properties, which is of great interest in semiconductor physics. Our results show that the metal tetrachloride is a mechanically stable semiconductor with a wide indirect bandgap of $E_g^{\mathrm{\text{HSE}}03}=4.82$$$eV ($E_g^{\mathrm{\text{GGA}}}=3.56$$$eV). ZrCl₄ could behave as a brittle material and could be covalent. According to our optical data, a reflectivity of 27.6% could suggest a good material absorption characteristic on the studied material, with a high absorption coefficient of up to $1.61\times 10^5$$$cm${}^{-1}$. On the partial density of states plot, the hybridization of electron orbitals between Cl 3p⁵ states in the valence band and transition Zr 4d² states in the conduction band is also observed. Our findings advance the fundamental understanding of ZrCl₄ material and provide important insights in electronic/optoelectronic applications.