Tailoring the Energy Band Gap of Transition Metal Doped TiO2 Thin Film

Subject Areas : Journal of Nanoanalysis

M. Khalid  Alamgir ¹ (National Institute of Vacuum Science and Technology, NCP Complex, Islamabad, Pakistan)
M. Zaka  Ansar ² (National Institute of Vacuum Science and Technology, NCP Complex, Islamabad, Pakistan)
M.  Shoaib ³ (Department of Physics Kohat University of Science and Technology, Pakistan)
G.  Murtaza ⁴ (Department of Physics Islamia College, University Peshawar, Pakistan)
Javaid  Ahsan Bhatti ⁵ (National Institute of Vacuum Science and Technology, NCP Complex, Islamabad, Pakistan)
Usman  Asghar ⁶ (University of the Punjab, Lahore, Pakistan)

Received: 2017-05-31 Accepted : 2017-05-31 Published : 2014-12-01

Keywords: DFT, photo-catalyst, UV-Vis spectroscopy, WIEN2K, FP-LAPW,

Abstract :

Water splitting for hydrogen production under sunlight using TiO2 as photo catalyst provides a better route for solar energy and attracts the attention of many researchers. The photo catalytic activity of TiO2 under sunlight irradiation depends on the band gap energy. The transition metal doped TiO2 shows an edge over TiO2 in optical absorbance and photo catalytic activity. Thin film of Cr doped TiO2was deposited by Electron beam evaporation deposition process on glass substrate, the band gap of sample was measured with UV-Vis spectroscopy. In order to provide theoretical ground to our experimental band gap results the first principle (ab-initio) calculation was performed using the computer code WIEN2K with Full Potential Linearized Augmented Plane Wave method (FP-LAPW) based on the density functional theory (DFT).