Gallardo Juan Jesús, Navas Javier, Zorrilla David, Alcántara Rodrigo, Valor Diego, Sánchez-Coronilla Antonio, Hernández Norge Cruz, Fernández-Lorenzo Concha, Martín-Calleja Joaquín
Departamento de Química Física, Facultad de Ciencias, Universidad de Cádiz, 11510 Puerto Real, Cádiz, Spain.
Departamento de Química Física, Facultad de Farmacia, Universidad de Sevilla, 41012, Sevilla, Spain.
Chemphyschem. 2015 Dec 21;16(18):3949-58. doi: 10.1002/cphc.201500933. Epub 2015 Nov 11.
In this study a classic Raman spectroscopy method is applied and the intensity ratio of Stokes and anti-Stokes peaks is used to measure the temperature of thermostatically controlled TiO2 thin films. In addition, three mathematical formulae are used and analyzed to estimate the temperature of the TiO2 thin films. Overheating of the samples above the thermostatically controlled temperature was observed while recording the Raman spectra, with a temperature increase of up to 30 K being detected. DFT-periodic calculations showed that the anatase (101) surface had a smaller band gap than bulk anatase. Thus, it can absorb the laser radiation with a wavelength of 532 nm that is used in the experimental setup. Part of the absorbed photon energy transfers into phonon energy, heating up the anatase phase, thus leading to the heating of the samples. Moreover, overheating of the samples indicates that the experimental method used in this study can lead to deviations in their real absolute temperature values.
在本研究中，应用了经典拉曼光谱法，并利用斯托克斯峰和反斯托克斯峰的强度比来测量恒温控制的TiO₂薄膜的温度。此外，使用并分析了三个数学公式来估算TiO₂薄膜的温度。在记录拉曼光谱时，观察到样品温度超过了恒温控制温度，检测到温度升高高达30 K。密度泛函理论（DFT）周期性计算表明，锐钛矿（101）表面的带隙比块状锐钛矿小。因此，它可以吸收实验装置中使用的波长为532 nm的激光辐射。部分吸收的光子能量转化为声子能量，加热锐钛矿相，从而导致样品升温。此外，样品的过热表明本研究中使用的实验方法可能导致其实际绝对温度值出现偏差。
