Computational and experimental study on undoped and Er-doped lithium tantalate nanofluorescent probes

Authors

Mkhitar A. Hobosyan, The University of Texas Rio Grande ValleyFollow
Andrea Pelayo Carvajal, The University of Texas Rio Grande ValleyFollow
Bhupendra B. Srivastava, The University of Texas Rio Grande ValleyFollow
Tamanna Zakia, The University of Texas Rio Grande Valley
Mohammed Uddin, The University of Texas Rio Grande ValleyFollow
Karen S. Martirosyan, The University of Texas Rio Grande ValleyFollow
Eric Rodriguez, The University of Texas Rio Grande Valley
Kofi Nketia Ackaah-Gyasi, The University of Texas Rio Grande Valley
Nicholas Dimakis, The University of Texas Rio Grande ValleyFollow

Document Type

Article

Publication Date

8-2023

Abstract

We present a combined density functional theory (DFT) and experimental work on lithium tantalate LiTaO3 (LT) and its Er-doped counterparts. We calculate the electronic and optical properties for both LT and LT:Er+3, with Er occupying either Li or Ta sites, at 4.167 mol%. The generalized gradient approximation (GGA) calculations show that the Er-4 f bands appear closer to the conduction band bottom and to the valance band top, for the first and second doped configurations, respectively. This agrees with changes in the imaginary part of the frequency dependent dielectric function between the doped configurations. There are striking differences between the GGA and the hybrid functional HSE06 calculations for the band structures of the doped configurations. HSE06 accurately predicts the location in energy for all Er-4 f orbitals: These are now spread in energy and appear above and below the Fermi energy. We synthesized LT:Er+3 nanoparticles, validated through X-ray diffraction and Scanning Electron Microscopy. Differential scanning calorimetry and thermogravimetric analysis confirmed increases in the activation energy and lowering of the reaction temperature due to Er+3 doping. The LT:Er+3photoluminescence showed strong f–f emission in the visible and near-infrared regions, in an excellent agreement with the HSE06 electronic information.

Comments

Original published version available at https://doi.org/10.1016/j.mtcomm.2023.106503

Recommended Citation

Hobosyan, Mkhitar A., Andrea Pelayo Carvajal, Bhupendra B. Srivastava, Tamanna Zakia, Mohammed Jasim Uddin, Karen S. Martirosyan, Eric Rodriguez, Kofi Nketia Ackaah-Gyasi, and Nicholas Dimakis. "Computational and experimental study on undoped and Er-doped lithium tantalate nanofluorescent probes." Materials Today Communications 36 (2023): 106503. https://doi.org/10.1016/j.mtcomm.2023.106503

Creative Commons License

This work is licensed under a Creative Commons Attribution-NonCommercial-No Derivative Works 4.0 International License.

Publication Title

Materials Today Communications

DOI

https://doi.org/10.1016/j.mtcomm.2023.106503