Enhanced Photoelectrochemical Response of BaTiO3 with Fe Doping: Experiments and First-Principles Analysis

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• 作者：Sumant Upadhyay ; Jaya Shrivastava ; Anjana Solanki ; Surbhi Choudhary ; Vidhika Sharma ; Pushpendra Kumar ; Nirupama Singh ; Vibha R. Satsangi ; Rohit Shrivastav ; Umesh V. Waghmare ; Sahab Dass
• 刊名：Journal of Physical Chemistry C
• 出版年：2011
• 出版时间：December 15, 2011
• 年：2011
• 卷：115
• 期：49
• 页码：24373-24380
• 全文大小：1002K
• 年卷期：v.115,no.49(December 15, 2011)
• ISSN：1932-7455

文摘

We use a combination of experiments and first-principles density functional theory based calculations in a study of the photoelectrochemical properties of Fe-doped BaTiO₃ nanopowder. BaTiO₃ with 0.5鈥?.0 atom % Fe doping is synthesized via a polymeric precursor route and characterized with X-ray diffractometry (XRD), scanning electron microscopy (SEM), high-resolution transmission electron microscopy (HR-TEM), UV鈥搗is spectroscopy, and M枚ssbauer spectroscopy. We find a red shift of 0.39 eV in the UV鈥搗is spectrum and hence an improved photoelectrochemical activity in the visible range upon Fe doping in BaTiO₃. The origin of the observed activity in the visible range is traced through the calculated electronic structure to the electronic states associated with Fe at energies within the band gap. A reasonable agreement between the changes in measured spectra and those in calculated electronic structure augurs well for a judicious use of first-principles calculations in screening of dopants in the design of doped oxide materials with enhanced photoelectrochemical activity, such as that of Fe-doped BaTiO₃ demonstrated here.