Study of carbon admixture to oxygen adsorption on the surface of ВаТіО3 (001) from the first principles

Abstract

Solid-state thin-film photovoltaic technologies are promising for converting solar energy into electrical energy to meet the energy needs of the global economy. New thin-film solar cells such as organic solar cells, dye-coated solar cells, and perovskite solar cells have become effective approaches to their design. Such functional materials must be competitive with established technologies such as
silicon solar cells, in addition to the simplicity of their application methods and lower production costs in their design, as well as energy conversion efficiency. Thin-film technology is currently one of the main directions in photovoltaic film research due to the impressive performance growth over several years of research. Various approaches have been used to ensure long-term operation and increase the energy efficiency of perovskite solar cells. For the sustainable functioning of solar cells, doping of the carbon base with elements is the most effective.
The paper investigates the catalytic role of a carbon dopant on the surface of BaTiO3 in the theoretical combination of the density functional theory method with the pseudopotential method in the basis of plane waves. Based on the theory of the density functional, the process of adsorption of atomic and molecular oxygen on the TiO2
-terminated (001) surface of barium titanate of in the tetragonal phase, which was pure and doped with carbon atoms, was investigated. The most effective places for carbon adsorption on the TiO2 terminated (001) surface were the positions of the “Ti atop”. On a clean surface,
the adsorption energy was -0.5 eV for atomic oxygen adsorbed near the energy efficient site defined for carbon, and -2.12 eV for molecular oxygen. For atomic oxygen adsorbed on a carbon-doped surface, the adsorption energy decreased by -0.2 eV, and for molecular oxygen by -0.4 eV