Souza Josiane C, Ribeiro Renan A P, G da Trindade Letícia, Oliveira Regiane C de, D Costa Leonardo, C de Oliveira Marisa, de Lazaro Sergio R, Sambrano Julio R, Mendonça Cleber R, de Boni Leonardo, L Pontes Fenelon M, de Oliveira Adilson J A, Leite Edson R, Longo Elson
LIEC-CDMF-Department of Chemistry, Federal University of São CarlosRINGGOLD, 13565-905 São Carlos, Brazil.
Department of Chemistry, State University of Minas Gerais-UEMG, 35501-170 Divinópolis, Brazil.
ACS Omega. 2021 Oct 14;6(42):28049-28062. doi: 10.1021/acsomega.1c04079. eCollection 2021 Oct 26.
This paper demonstrates that femtosecond laser-irradiated FeO materials containing a mixture of α-FeO and ε-FeO phases showed significant improvement in their photoelectrochemical performance and magnetic and optical properties. The absence of Raman-active vibrational modes in the irradiated samples and the changes in charge carrier emission observed in the photocurrent density results indicate an increase in the density of defects and distortions in the crystalline lattice when compared to the nonirradiated ones. The magnetization measurements at room temperature for the nonirradiated samples revealed a weak ferromagnetic behavior, whereas the irradiated samples exhibited a strong one. The optical properties showed a reduction in the band gap energy and a higher conductivity for the irradiated materials, causing a higher current density. Due to the high performance observed, it can be applied in dye-sensitized solar cells and water splitting processes. Quantum mechanical calculations based on density functional theory are in accordance with the experimental results, contributing to the elucidation of the changes caused by femtosecond laser irradiation at the molecular level, evaluating structural, energetic, and vibrational frequency parameters. The surface simulations enable the construction of a diagram that elucidates the changes in nanoparticle morphologies.
本文表明，飞秒激光辐照的含有α-FeO和ε-FeO相混合物的FeO材料在光电化学性能以及磁性和光学性质方面有显著改善。辐照样品中拉曼活性振动模式的缺失以及光电流密度结果中观察到的电荷载流子发射变化表明，与未辐照样品相比，晶格中的缺陷密度和畸变增加。未辐照样品在室温下的磁化测量显示出弱铁磁行为，而辐照样品表现出强铁磁行为。光学性质表明，辐照材料的带隙能量降低且电导率更高，从而导致更高的电流密度。由于观察到的高性能，它可应用于染料敏化太阳能电池和水分解过程。基于密度泛函理论的量子力学计算与实验结果一致，有助于在分子水平上阐明飞秒激光辐照引起的变化，评估结构、能量和振动频率参数。表面模拟能够构建一个阐明纳米颗粒形态变化的图表。
