First-principles calculation of the optical properties of the YBa 2 Cu 3 O 7- δ oxygen vacancies model.

We used first-principles methods to investigate how oxygen vacancy defects affect the optical properties of YBaCuO (0 < < 1), a high-temperature superconductor with potential applications in optical detectors. We calculated the electronic structure of YBaCuO with different amounts of oxygen vacancies at three different sites: Cu-O chains, CuO planes, and apical oxygens. The formation energy calculations support the formation of oxygen vacancies in the Cu-O chain at higher concentrations of vacancy defects, with a preference for alignment in the same chain. The presence of oxygen vacancies affects the optical absorption peak of YBaCuO in different ways depending on their location and concentration. The optical absorption peaks in the visible range (1.6-3.2 eV) decrease in intensity and shift towards the infrared spectrum as oxygen vacancies increase. We demonstrate that oxygen vacancies can be used as a powerful tool to manipulate the optical response of YBaCuO to different wavelengths in optical detector devices.