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Please use this identifier to cite or link to this item: http://acervodigital.unesp.br/handle/11449/116832
Title: 
Preparation of TiO2/SnO2 Thin Films by Sol-Gel Method and Periodic B3LYP Simulations
Author(s): 
Institution: 
Universidade Estadual Paulista (UNESP)
ISSN: 
1089-5639
Sponsorship: 
  • Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
  • Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
  • Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)
Abstract: 
Titanium dioxide (TiO2) thin films are grown by the sol-gel dip-coating technique, in conjunction with SnO2 in the form of a heterostructure. It was found that the crystalline structure of the most internal layer (TiO2) depends on the thermal annealing temperature and the substrate type. Films deposited on glass substrate submitted to thermal annealing until 550 degrees C present anatase structure, whereas films deposited on quartz substrate transform to rutile structure at much higher temperatures, close to 1000 degrees C, unlike powder samples where the phase transition takes place at about 780 degrees C. When structured as rutile, the oxide semiconductors TiO2/SnO2 have very dose lattice parameters, making the heterostructure assembling easier. The SnO2 and TiO2 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 TiO2/SnO2 heterostructure is qualitatively investigated and proposed to increase the detection efficiency as gas sensors. This efficiency can be further improved by doping the SnO2 layer with Sb atoms. This assembly may be also useful in photoelectrocatalysis processes.
Issue Date: 
7-Aug-2014
Citation: 
Journal Of Physical Chemistry A. Washington: Amer Chemical Soc, v. 118, n. 31, p. 5857-5865, 2014.
Time Duration: 
5857-5865
Publisher: 
Amer Chemical Soc
Source: 
http://dx.doi.org/10.1021/jp411764t
URI: 
Access Rights: 
Acesso restrito
Type: 
outro
Source:
http://repositorio.unesp.br/handle/11449/116832
Appears in Collections:Artigos, TCCs, Teses e Dissertações da Unesp

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