Artigo
Synthesis, optical and ferroelectric properties of PZT thin films: experimental and theoretical investigation
Fecha
2012-01-01Registro en:
Journal of Materials Chemistry. Cambridge: Royal Soc Chemistry, v. 22, n. 14, p. 6587-6596, 2012.
0959-9428
10.1039/c2jm15150b
WOS:000301459500015
1159480346990821
0000-0001-6086-5303
Autor
Univ Jaume 1
Universidade Estadual Paulista (Unesp)
Resumen
PbZr0.40Ti0.60O3 (PZT40/60) thin films with ferroelectric and dielectric properties have been grown on Pt/Ti/SiO2/Si and LaAlO3 (100) substrates using the chemical solution deposition method. These films have been characterized by different techniques such as X-ray diffraction (XRD), Raman, infrared and optical transmittance measurements. The transmittance curve of the PZT40/60 thin films on a LaAlO3 (100) substrate showed an optical band gap of 4.03 and 3.10 eV for the direct and indirect transition processes, respectively. To complement experimental data, first principles calculations at the DFT-B3LYP level were performed on periodic model systems of PbTiO3 and PZT40/60 to provide an insight into structural, optical and electronic behavior. The band gap of the PZT40/60 system for PbO and ZrO2 terminations is in agreement with trends of experimental data and results in smaller values than the band gap calculated for the PbTiO3 system.