Liu Gang, Shang Yuanhang, Jia Baonan, Guan Xiaoning, Han Lihong, Zhang Xinhui, Song Haizhi, Lu Pengfei
Beijing Key Laboratory of Space-Ground Interconnection and Convergence, Beijing University of Posts and Telecommunications Beijing 100876 China.
School of Electronic Engineering, Beijing University of Posts and Telecommunications Beijing 100876 China.
RSC Adv. 2023 Jun 21;13(27):18927-18933. doi: 10.1039/d3ra01921g. eCollection 2023 Jun 15.
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.
我们使用第一性原理方法来研究氧空位缺陷如何影响YBaCuO（0＜ ＜1）的光学性质，YBaCuO是一种在光学探测器中具有潜在应用的高温超导体。我们计算了在三个不同位置（Cu-O链、CuO平面和顶端氧）具有不同数量氧空位的YBaCuO的电子结构。形成能计算结果表明，在较高浓度的空位缺陷下，Cu-O链中会形成氧空位，并且更倾向于在同一条链中排列。氧空位的存在会根据其位置和浓度以不同方式影响YBaCuO的光吸收峰。随着氧空位增加，可见范围内（1.6 - 3.2 eV）的光吸收峰强度降低并向红外光谱移动。我们证明，氧空位可作为一种强大工具，用于操控光学探测器器件中YBaCuO对不同波长的光学响应。
