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F-Interstitial Passivation Preserves Host-Like Optoelectronic Properties in ²²⁹Th:YLF Nuclear-Clock Platforms
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DOI：10.1039/D6CP01030J.png)
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Abstract
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In this work; we use density-functional theory to study charge compensation in ²²⁹Th:LiYF₄ and its impact on the optoelectronic response. We compare three Li-vacancy configurations (near; mid; and far from Th) with an adjacent fluorine interstitial (Fᵢ). The near vacancy has the lowest formation energy; while Fᵢ is only 0.11 eV higher; and the mid and far vacancies are significantly less favorable. We find a clear mechanism-level contrast between vacancy- and interstitial-based compensation: vacancy-induced changes reduce the local electrostatic (Madelung) field and shift Th d/f character toward the band edges; narrowing the gap; whereas Fᵢ screens the Th center and preserves a more host-like gap without introducing midgap states. Local PDOS including spin–orbit coupling supports this passivating behavior; and optical ε₂(ω) shows transparency near the 8.36 eV nuclear-transition energy; importantly; only the Fᵢ route maintains a host-like absorption edge. Overall; Fᵢ emerges as an energetically competitive passivation route that preserves host-like optoelectronic behavior among the charge-compensation paths considered here.
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