Experimentaland ab initio study of the structural and optical properties of ZnOcoatings: performance of the DFT+U approach

A. APAOLAZA; D. RICHARD; M.R.TEJERINA

Processing and Application of Ceramics

University of Novi Sad

Lugar: Novi Sad; Año: 2020

1820-6131

In this work, ZnO coatings were produced by the spray-pyrolysis technique and characterized by scanning electron microscopy, X-ray diffraction and optical transmittance spectroscopy. The experimental results were compared to predictions obtained from electronic-structure calculations based on the Density Functional Theory plus U (DFT+U) approach. To this purpose, the 2H, 4H and 6H polytypes of ZnO were theoretically analysed, and DFT+U was assessed for the calculation of structural, electronic and optical properties of the hexagonal ZnO structures. We found that DFT+U is an effective and accurate method that combined with experimental measurements, allows a deeper insight about the coatings of the wurtzite (2H) phase synthesized in the laboratory. This comprehensive study of the pure ZnO is the first step towards the study of more complex ZnO-based coatings.