Preparation of TiO_2/SnO_2 Thin Films by Sol-Gel Method and Periodic B3LYP Simulations

Emerson A. Floriano; Luis V. A. Scalvi; Margarida J. SaekiJulio R. Sambrano

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Preparation of TiO_2/SnO_2 Thin Films by Sol-Gel Method and Periodic B3LYP Simulations

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Titanium dioxide (TiO_2) thin films are grown by the sol-gel dip-coating technique, in conjunction with SnO_2 in the form of a heterostructure. It was found that the crystalline structure of the most internal layer (TiO_2) depends on the thermal annealing temperature and the substrate type. Films deposited on glass substrate submitted to thermal annealing until 550 °C present anatase structure, whereas films deposited on quartz substrate transform to rutile structure at much higher temperatures, close to 1000 °C, unlike powder samples where the phase transition takes place at about 780 °C. When structured as rutile, the oxide semiconductors TiO_2/SnO_2 have very close lattice parameters, making the heterostructure assembling easier. The SnO_2 and TiO_2 have their electronic properties evaluated by first-principles calculations by means of DFT/B3LYP. Taking into account the calculated band structure diagram of these materials, the TiO_2/SnO_2 heterostructure is qualitatively investigated and proposed to increase the detection efficiency as gas sensors. This efficiency can be further improved by doping the SnO_2 layer with Sb atoms. This assembly may be also useful in photoelectrocatalysis processes.

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来源
《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2014年第31期|5857-5865|共9页
作者
Emerson A. Floriano; Luis V. A. Scalvi; Margarida J. SaekiJulio R. Sambrano;
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作者单位

Department of Physics, UNESP, Sa?o Paulo State University, CEP 17033-360, Bauru, Sa?o Paulo, Brazil;

Department of Chemistry and Biochemistry, UNESP, Sa?o Paulo State University, CEP 17033-360, Bauru, Sa?o Paulo, Brazil;

Modeling and Computational Simulations Group, Department of Mathematics, UNESP, Sa?o Paulo State University, CEP 17033-360, Bauru, Sa?o Paulo, Brazil;

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正文语种英语
中图分类物理化学（理论化学）、化学物理学;
关键词
Preparation; Periodic; B3LYP Simulations;

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Preparation of TiO_2/SnO_2 Thin Films by Sol-Gel Method and Periodic B3LYP Simulations

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