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Predominance of Lone-Pair Electron Effects in Bi-Doped LiNbO3 Crystals Enhanced by Codoping with Non-Photorefractive Ions of Various Valence States
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DOI：10.1021/acs.cgd.6c00236.png)
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Abstract
En 中文
This study investigates the stabilization mechanisms of lone-pair electron effects in bismuth (Bi) and non-photorefractive (NPR) ions (Zn, In, Zr)-codoped lithium niobate (LiNbO3, LN) crystals. The results demonstrate that distinct defect cluster configurations are formed in Bi- and NPR ion-codoped lithium niobate depending on dopant concentrations. The most stable structures occur when NPR ions are positioned as the second or third nearest neighbors (2NN or 3NN) relative to Bi ions, as opposed to the first nearest neighbor (1NN), which disrupt the symmetry of the crystal. The band structure and density of states (DOS) analyses reveal that Zn, In, and Zr substantially modulate the reactivity of Bi’s lone pair electrons. Specifically, when Zn exceeds the threshold concentration, its 3d orbitals generate discrete energy levels due to the influence of Bi ions, thereby improving the photorefractive (PR) properties of LN crystals. Furthermore, femtosecond transient absorption spectroscopy kinetically reveals how the lone-pair electron effect of bismuth ions modulates optical transitions by enhancing carrier density and lifetime. These findings offer a significant mechanistic understanding for designing and optimizing Bi- and NPR ion-codoped LN crystals for advanced optical applications.
Keywords:
Crystals
Defects
Electrical conductivity
Ions
Lithium
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