Double-centers of V,Ce–Codoped LiNbO3 from Hybrid Density Functional Theory Calculations: Electron Trapping and Excitation between the Defect Levels,Crystal Growth & Design

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Double-centers of V,Ce–Codoped LiNbO3 from Hybrid Density Functional Theory Calculations: Electron Trapping and Excitation between the Defect Levels
Crystal Growth & Design ( IF 3.2 ) Pub Date : 2020-03-17 , DOI: 10.1021/acs.cgd.0c00155
Lili Li ₁ , Yongjun Fan ₁ , Yanlu Li ₁ , Xian Zhao _{1,

2} , Xiufeng Cheng ₁

Affiliation

The double-center holographic recording method appears as one of the most promising methods for the storage of persistent holograms in LiNbO₃. In the study, we theoretically proposed that V and Ce codoped LiNbO₃ (V,Ce:LiNbO₃) is a potential candidate. The microstructures and electronic properties of V,Ce:LiNbO₃ are investigated via spin-polarized hybrid density functional theory. Studies revealed that Ce substitutional Li (Ce_Li) plays an important role in supplying stable and shallow defect level near the conduction bands, whereas Ce substitutional Nb (Ce_Nb) defect is unfavorable. Thus, it is suggested that a low Ce concentration is maintained to avoid forming Ce_Nb defect centers in the crystals. In V,Ce:LiNbO₃, a deep V substitutional Li (V_Li) photorefractive (PR) center and a shallow Ce_Li PR center are introduced to indicate a double-center type of PR mechanism. They can result in a faster PR response due to the V_Li²⁺ small bound polaron and stabilize information storage and reading by using different wavelengths of light.

中文翻译：

混合密度泛函理论计算得出的V，Ce-掺杂LiNbO _3的双中心：电子俘获和缺陷能级之间的激发

双中心全息记录方法似乎是在LiNbO _3中存储持久性全息图的最有前途的方法之一。在研究中，我们从理论上提出V和Ce共掺杂的LiNbO ₃（V，Ce：LiNbO ₃）是潜在的候选物。通过自旋极化混合密度泛函理论研究了V，Ce：LiNbO ₃的微观结构和电子性质。研究表明，Ce替代Li（Ce _Li）在导带附近提供稳定且浅的缺陷水平方面起着重要作用，而Ce替代Nb（Ce _Nb）缺陷是不利的。因此，建议保持低的Ce浓度以避免形成Ce _Nb缺陷集中在晶体中。在V，Ce：LiNbO _3中，引入了深V替代Li（V _Li）光折变（PR）中心和浅Ce Ce _Li PR中心，以表明PR机理是双中心类型。由于V _Li^2+的束缚极化子较小，它们可以导致更快的PR响应，并通过使用不同波长的光来稳定信息存储和读取。

更新日期：2020-04-23

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