Z-scan analysis and ab initio studies of beta-BaTeMo2O9 single crystal

TL;DR

This study combines Z-scan experiments and ab initio calculations to investigate the nonlinear optical properties of beta-BaTeMo2O9 single crystals, revealing their potential as optical limiters due to promising third-order susceptibilities.

Contribution

It provides the first combined experimental and theoretical analysis of beta-BaTeMo2O9's nonlinear optical properties, linking Z-scan results with electronic structure calculations.

Findings

Beta-BaTeMo2O9 exhibits significant third-order optical susceptibilities.

The material's electronic structure supports its nonlinear optical behavior.

Calculated band gap and refractive index values are reported.

Abstract

The Z-scan measurements for the non-centrosymmetric optical crystals {\beta}-BaTeMo2O9 (BTMO) were performed. The corresponding experiments were carried out using the 5 ns pulses of the second harmonic of a nanosecond Nd:YAG laser at the 532 nm wavelength. It was shown that the studied crystals possess promising third-order optical susceptibilities, which allow to use the crystal as optical limiters. The comparison with other oxide materials is presented. To clarify the origin of the observed effect, the electronic and optical properties of BTMO were calculated using the density functional theory (DFT)-based method. The performed calculations of the electronic and optical properties revealed certain peculiar features that can be suitable for the non-linear optical applications. The relation between the observed nonlinear optical features and the calculated band structure is emphasized. The values of the calculated band gap and refractive index for {\beta}-BaTeMo2O9 are also reported.