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arXiv · 2502.08517

On the crystalline environment of luminescent Tb$^{3+}$ ions embedded in indium tin oxide thin films: a DFT and Crystal field analysis assessment

E. Serquen·K. Lizárraga·L. A. Enrique·F. Bravo·S. Mishra·P. LLontop·P. Venezuela·L. R. Tessler·J. A. Guerra
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Abstract

We assess the local symmetry and crystal environment of trivalent terbium ions embedded in an indium tin oxide (ITO) matrix with bixbyite structure. The \mbox{Tb$^{3+}$} ions tend to substitute \mbox{In$^{3+}$} ions in two different cationic sites ($b$ and $d$). Density Functional Theory (DFT) calculations suggest that the \mbox{Tb$^{3+}$} ions are mainly located at $C_2$ symmetry sites relaxing selection rules and enabling electric dipole transitions, with the $^5\text{D}_4\rightarrow\leftindex^7{\text{F}}_2$ transition being the most intense, providing a red color to the light emission. Photoluminescence emission spectra under UV excitation at \qty{83}{\kelvin} revealed 30 intra-4$f$ transitions, which were assigned to the $\leftindex^7{\text{F}}_J$ ground multiplet of the \mbox{Tb$^{3+}$} ion. Crystal-field analysis shows a strong alignment between calculated and observed energy levels, yielding a standard deviation of $\sigma=\qty{15.1}{\centi\per\metre}$. We believe these results can help to understand the activation mechanisms of \mbox{Tb$^{3+}$} luminescent centers in transparent conductive oxides, as well as the potential to modulate \mbox{Tb$^{3+}$} emission color through its crystalline environment.

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E. Serquen, K. Lizárraga, L. A. Enrique, F. Bravo, S. Mishra, P. LLontop, P. Venezuela, L. R. Tessler, J. A. Guerra. 2025-02-12. On the crystalline environment of luminescent Tb$^{3+}$ ions embedded in indium tin oxide thin films: a DFT and Crystal field analysis assessment. https://arxiv.org/abs/2502.08517

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