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 EgHSE03=4.82eV (EgGGA=3.56eV). 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 1.61×105cm−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. [ABSTRACT FROM AUTHOR]