| Autor: |
Jiao, Zixian, Mireles, Osvaldo Medina, Ensz, Kevin, Wang, Fei, Liang, Mingli, Halasyamani, P. Shiv, Zhang, Bingbing, Rillema, D. Paul., Wang, Jian |
| Zdroj: |
Chemistry of Materials; September 2023, Vol. 35 Issue: 17 p6998-7010, 13p |
| Abstrakt: |
Five heteroanionic oxybromides, LaBrMoO4, LaBrWO4,(La0.9Sm0.1)BrMoO4, (La0.9Sm0.1)BrWO4, and (La0.9Dy0.1)BrWO4, were grown by a high-temperature salt flux method. Millimeter-sized crystals were collected after salt flux was removed by DI water. The crystal structures were accurately determined by single-crystal X-ray diffraction. LaBrMoO4is isostructural to LaBrWO4. The substitution of lanthanum for rare earth elements does not change the crystal structure. LaBrWO4is the first acentric tungsten-containing compound of the REBrVIO4(RE = Y, La–Lu; VI = Mo, W) system. The bonding picture of LaBrWO4was understood by crystal orbital Hamilton population calculations (COHP) and electron localization function (ELF) analysis, which confirmed the uncommon 4 + 1 coordination of tungsten surrounded by oxygen atoms. Linear optical properties such as bandgaps, infrared spectrum (IR), and birefringence of the title compounds were recorded in this work. LaBrMoO4exhibits a moderate second harmonic generation (SHG) response of 0.47× KH2PO4(KDP) for incident 1064 nm radiation. LaBrWO4and (La0.9Dy0.1)BrWO4exhibit superior SHG responses of 1.66× KDP and 3.71× KDP for samples for incident 1064 nm radiation, respectively. All measured samples exhibited type-I phase matching behavior. Density function calculations (DFT) verified that the optical properties of LaBrMoO4and LaBrWO4are predominantly controlled by [VIO5]VI = Mo,Wunits. Via the rare earth elements Sm and Dy doping, LaBrMoO4and LaBrWO4emit visible lights of various wavelengths upon UV light excitation. The distortion of lambda-shaped one-dimensional (1D) [VIO5]VI = Mo,Wstrands plays an important role in enhancing nonlinear optical properties and photoluminescent properties within LaBrWO4and (La0.9Dy0.1)BrWO4compared with LaBrMoO4. |
| Databáze: |
Supplemental Index |
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