Electronic structure and optical properties of the single crystal and two-dimensional structure of CdWO4 from first principles

Abstract

In this paper, we have investigated the electronic structure and optical properties of the single crystal and two-dimensional (2D) structure of cadmium tungstate (CdWO4). This investigation includes calculation of the density of states (DOS), dielectric tensor elements and reflectivity. All the calculations have been done by full potential augmented plane waves plus local orbitals (FP-APW+lo) with Wien2k code. The calculated band gaps for the single crystal and 2D structure along [010] direction are 4.2 and 5.02eV, respectively. The results show that in the 2D structure of CdWO4, the electron density of the surface oxygen atoms is much more than the electron density of the inside oxygen atoms. This difference in the density has the main role in the optical properties. The results of the dielectric tensor elements and reflectivity for the single crystal are in good agreement with the experimental values. The results of the dielectric tensor elements and reflectivity for the 2D structure in comparison with the single crystal have shown that the intensity and place of the calculated peaks reduced and shifted, respectively. These results can be related to the surface oxygen atoms and thickness of the 2D structure.