The first principle study: electronic, optical and elastic properties of HfTe5 metal pentatelluride

The lattice structure of HfTe5 was investigated, using ab initio density functional theory (DFT). Such structure was found in the space group ofCmcm(#63) and lattice parameter of a = 3.964, b = 14.443, and c = 13.684 angstrom, bond angle of alpha = beta = gamma = 90 degrees, while treating the exchange-correlation potential with the Local Density Approximations (LDA). The calculations were performed to investigate, the bandstructure, partial density of states (PDOS), optical, and elastic properties. To conclude, the band structure plots indicated the valance top is higher than the conduction bottom, identified the material to be a semi-metal. Our optical data showed, the absorption peak was within the Ultraviolet C(UVC) region, commonly found in applications such as bacteria disinfection. According to the elastic parameters calculated, the material was reported to be elastic.