Experimental and DFT TB-mBJ calculations studies of structural, morphological, electronic, optical and electrical properties of copper oxide thin films

Abstract

The present work reviews a study of copper oxide (CuO) thin film properties elaborated via two distinct techniques: spin-coating and sprays pyrolysis. The primary objective of the work is to investigate the experimental results and theoretical finding by DFT TB-mBJ calculations of pure CuO films. First of all, the structural properties were studied by X-ray diffraction; Where the CuO films show polycrystalline and monoclinic structures without any other phases. Furthermore, Field emission scanning electron microscopy (FESEM) investigates the effects of elaboration methods on the morphology and surface composition and also, the film thickness was about 234,1 nm for sprayed film and 449 nm for spin-coated films. Moreover, the Optical analysis exhibits a higher absorbance for sprayed films than the spin-coated ones where the band gap energy was found 1.25 eV for using spin-coated and 1.35 eV for sprayed thin films respectively. Furthermore, the electrical conductivity of the spin coated films is higher than the sprayed ones. The band structure, density of states (DOS), electronic density and optical properties of pure CuO were estimated using the LDA approximation in conjunction with the TB-mBJ approximation in order to investigate its characteristics. These results indicate that the CuO films are suitable to be used as an absorber of thin-film solar cells.