The structural, electronic, optical, mechanical and vibrational properties of Te2W with HSE03 functional

Abstract

The structural, electronic, optical, mechanical and vibrational properties of hexagonal Di-Tellurium-Tungsten (Te2W) are exploited with a hybrid Heyd–Scuseria–Ernzerhof 2003 (HSE03) functional and semi-local general gradient approximation (GGA) scheme using ab initio density functional theory (DFT) calculations. The structural and electronic properties have been analyzed with the band structure and electron orbitals from the partial density of states (PDOS). Our reflectivity data from optical spectra explain its applications over mechanical engineering such as lubricant oils, further with the fact that the refractive index results obtained suggest the possibility of deploying Te2W material over optical displays. Our work finalizes by testifying the physical and mechanical stability, with our DFT-calculated elastic coefficients along with its criteria, mechanical moduli and phonon data provided. In general, our non-local hybrid functional corrects the band structure and bandgap energy [Formula: see text] extremely well, over the traditional semi-local exchange-correlation functional.