Joeluis Cerutti Torres

Cu-based ternary oxides with delafossite structure have received considerable attention in recent years for their versatility in a wide range of applications, among which is the possibility to use them in heterostructure solar cells as hole transport layers, due to their promising behavior as p-type conducting oxides. Ab initio calculations have been performed with density functional theory to investigate the role of the trivalent metal within the CuMO₂ structure and the dependence of structural and electronic properties with the species (M = Al, Ga, In, Fe, Cr, Co, Sc, Y) occupying the site of the metal. Generalized Gradient Approximation also including a Hubbard term and nonlocal Heyd–Scuseria–Enzerhof screened hybrid functional schemes were tested and their results were compared. Excellent agreement with experimental lattice parameters and measured gaps have been found. The use of hybrid functionals in HSE approximation considerably improves the bandgaps when compared with the experimental results but takes considerable time to converge, hence the need to explore less demanding methodologies. Trends in the geometry as well as in the electronic properties are discussed, and the effect of mixing different metals (CuM_xN_1−xO₂, M, N being the aforementioned elements) in the geometry and electronic properties of these delafossite materials is investigated. Due to the high cost of HSE calculations, especially when supercells are needed to model several x concentrations, statistical models and techniques based on machine learning have also been explored to predict HSE bandgap values from GGA and structural information.

A novel manufacturing process is presented for producing nanopowders and thin films of CuCoO₂ (CCO) material. This process utilizes three cost-effective synthesis methods: hydrothermal, sol-gel, and solid-state reactions. The resulting delafossite CuCoO₂ samples were deposited onto transparent substrates through spray pyrolysis, forming innovative thin films with a nanocrystal powder structure. Prior to the transformation into thin films, CuCoO₂ powder was first produced using a low-cost approach. The precursors for both powders and thin films were deposited onto glass surfaces using a spray pyrolysis process, and their characteristics were examined through X-ray diffraction, scanning electron microscopy, HR-TEM, UV-visible spectrophotometry, and electrochemical impedance spectroscopy (EIS) analyses were conducted to determine the conductivity in the transversal direction of this groundbreaking material for solar cell applications. On the other hand, the sheet resistance of the samples was investigated using the four-probe method to obtain the sheet resistivity and then calculate the in-plane conductivity of the samples. We also investigated the aging characteristics of different precursors with varying durations. The functional properties of CuCoO₂ samples were explored by studying chelating agent and precursor solution aging periods using Density Functional Theory calculations (DFT). A complementary Density Functional Theory study was also performed in order to evaluate the electronic structure of this compound. Resuming, this study thoroughly discusses the synthesis of delafossite powders and their conversion into thin films, which hold potential as hole transport layers in transparent optoelectronic devices.

A novel manufacturing process is presented for producing Nano powders and thin films of CuCoO₂ (CCO) material. This process utilizes three cost-effective synthesis methods: hydrothermal, sol-gel, and solid-state reactions. The resulting delafossite CuCoO₂ samples were deposited onto transparent substrates through spray pyrolysis, forming innovative thin films with a Nano crystal powder structure. Prior to the transformation into thin films, CuCoO₂ powder was first produced using a low-cost approach. The precursors for both powders and thin films were deposited onto glass surfaces using a spray pyrolysis process, and their characteristics were examined through X-ray diffraction, scanning electron microscopy, HR-TEM, UV-visible, and Electrochemical impedance spectroscopy (EIS) analyses was conducted to determine the conductivity in transversal direction of this groundbreaking material for solar cell applications. On the other hand, the sheet resistance of the samples was investigated using the four probe-method to obtain the sheet resistivity and them calculate the in plane conductivity of the samples. We also investigated the aging characteristics of different precursors with varying durations. The functional properties of CuCoO2 samples were explored by studying chelating agent and precursor solution aging periods. Resuming, this study thoroughly discusses the synthesis of delafossite powders and their conversion into thin films, which hold potential as hole transport layers in transparent optoelectronic devices.