In this paper, ion-beam-induced luminescence (IBIL) spectra of raw ZrO₂ irradiated with 2 MeV H⁺ ions and photoluminescence (PL) spectra of annealed (200, 500 and 800 °C in air, nitrogen or oxygen) ZrO₂ were investigated. The luminescence intensity decreased with increasing fluence, which indicated that the concentration of luminescence centers decreased during irradiation. The PL spectral results show that, with increasing partial pressure of oxygen during annealing, the intensity of luminescence decreases due to the decrease in oxygen vacancies. First-principles calculations were used to study the formation energy and transition level for oxygen vacancies (Vo), Ti-substituted Zr (Ti) and Ti adjacent to the nearest Vo (Ti-Vo) complex. The binding energies of Ti³⁺ and Vo ⁺ are 2.10 eV, which indicates that oxygen vacancies benefit the formation of Ti³⁺. The calculated configuration coordinate diagram and IBIL results indicated that Vo is not the luminescence origin. A new light-emitting structure of the Ti-Vo complex (F_A center) structure was proposed based on our calculations and previous studies. The calculated results of the luminescence model match the PL and IBIL spectra remarkably. The emission band of ZrO₂ at approximately 500 nm was assigned to the F_A center or Ti³⁺ (the e_g to t_2g transition) adjacent to Vo⁺.

在本文中，用2 MeV H ⁺离子辐照的原始ZrO _2的离子束诱导发光（IBIL）光谱和退火（在空气，氮气或氧气中200、500和800°C）ZrO _2的光致发光（PL）光谱被调查了。发光强度随着通量的增加而降低，这表明在辐照期间发光中心的浓度降低。PL光谱结果表明，随着退火过程中氧分压的增加，发光强度由于氧空位的减少而降低。第一性原理计算用于研究氧空位（Vo），Ti取代的Zr（Ti）和与最近的Vo（Ti-Vo）络合物相邻的Ti的形成能和过渡能级。Ti ³⁺和Vo  ⁺的结合能为 2.10 eV，这表明氧空位有利于Ti ³⁺的形成。计算出的配置坐标图和IBIL结果表明Vo不是发光原点。根据我们的计算和先前的研究，提出了一种新的Ti-Vo络合物（F _A中心）结构的发光结构。发光模型的计算结果与PL和IBIL光谱显着匹配。ZrO ₂在大约500 nm处的发射带被指定为与Vo ⁺相邻的F _A中心或Ti ³⁺（例如从e _g到t _2g的跃迁）。