This proposal combines synergistically the predictive power of quantum mechanical calculations with a high throughput framework for the accelerated photovoltaic material discovery. The main objective of the project is the creation of a material database that contains no crystalline-complex materials, which can be potential candidate for the development of a new generation of photovoltaic material. The robustness of the project is reinforced by the secondment of Onyx solar which will synthesis and characterize the most promising candidates to validate the methodology and optimize the process. The collaboration between ICCRAM researchers and facilities and the experience of the fellow in this multidisciplinary field guarantee the ideal conditions for the success of the research and the development of new methodologies, infrastructures and knowledge that are highly linked to the roadmap described in Horizon 2020