Absorption in narrow and wide gap materials.

The absorption spectrum of a material reveals the absorbed light frequencies, characteristic peaks, and the line width of absorption bands. This information is critical for understanding the energy levels involved in the absorption process as well as the material's electronic structure. In this study, an equation connecting the absorption line width with the static dielectric function is derived for narrow and wide gap materials. It is then compared with the Penn model. It has been found that the constant in the Penn model has a value that is restricted to the range of 0.5 to 1. Application of this equation to various narrow and wide gap materials is then discussed.

Energy Gap-Refractive Index Relations in Perovskites.

In this study, the energy gap-refractive index relations of perovskites are examined in detail. In general, the properties of perovskites are dependent on the structural reorganization and covalent nature of their octahedral cages. Based on this notion, a simple relation governing the energy gap and the refractive index is proposed for perovskites. The results obtained with this relation are in good accord with the literature values and are consistent with some well-established relations.

Empirical optimization of DFT + U and HSE for the band structure of ZnO.

ZnO is a well-known wide band gap semiconductor with promising potential for applications in optoelectronics, transparent electronics, and spintronics. Computational simulations based on the density functional theory (DFT) play an important role in the research of ZnO, but the standard functionals, like Perdew-Burke-Erzenhof, result in largely underestimated values of the band gap and the binding energies of the Zn3d electrons. Methods like DFT + U and hybrid functionals are meant to remedy the weaknesses of plain DFT. However, both methods are not parameter-free. Direct comparison with experimental data is the best way to optimize the computational parameters. X-ray photoemission spectroscopy (XPS) is commonly considered as a benchmark for the computed electronic densities of states. In this work, both DFT + U and HSE methods were parametrized to fit almost exactly the binding energies of electrons in ZnO obtained by XPS. The optimized parameterizations of DFT + U and HSE lead to significantly worse results in reproducing the ion-clamped static dielectric tensor, compared to standard high-level calculations, including GW, which in turn yield a perfect match for the dielectric tensor. The failure of our XPS-based optimization reveals the fact that XPS does not report the ground state electronic structure for ZnO and should not be used for benchmarking ground state electronic structure calculations.