Abstract
This study focuses on the anatase TiO2 doped Fluorine to investigate their structural and electronics properties using Density Functional Theory (DFT) within generalized gradient approximation (GGA) as implemented in Quantum ESPRESSO (QE). For the anatase TiO2 phase the calculated electronic band structures of pure TiO2 and TiO2 doped Fluorine nanocrystals are displayed along a high symmetry directions and the energy range of band structure is plotted from 0.0 eV to 3.9 eV , the energy separation between the bottom of the conduction band and the top of valence band occurred at the Γ and points, indicating that anatase TiO2 is an indirect band gap material with an approximate value of 2.30 eV energy gap, this value is consistent with previous DFT result. When F is added the band structure did not change much because fluorine element doping is conducive to the generation of Oxygen holes and enhances the mobility of effective electrons which can enhance the conductivity of the adsorbent substrate and improve the solar cell performance of the fluorine-doped TiO2. The band gap value obtained for F doped TiO2 was found to be 2.11 eV. The dopant formation energy of Fluorine is calculated to be -55.6 Ry which is equivalent to -756.5 eV.
Highlights
This study focuses on the anatase TiO2 doped Fluorine to investigate their structural and electronics properties using Density Functional Theory (DFT) within generalized gradient approximation (GGA) as implemented in Quantum ESPRESSO (QE)
The results presented below represent the convergence test with respect to plane wave kinetic energy cut-off and k-points mesh for undoped anatase T iO2 and Fluorine atom doped T iO2
The energy separation between the bottom of the conduction band and the top of valence band occurred at the Γ and N points or band structure calculations within PBE which indicate that anatase T iO2 is an indirect band gap material with value of 2.30 eV energy gap, this value is consistent with previous DFT result
Summary
This study focuses on the anatase TiO2 doped Fluorine to investigate their structural and electronics properties using Density Functional Theory (DFT) within generalized gradient approximation (GGA) as implemented in Quantum ESPRESSO (QE). Engineers and scientists show so much interest in compounds made of transition metal oxides which have wide band gap, very good light absorption capability, very good value of heat formation and other various fascinating properties This is because these properties present the potential of use in advanced applications such as solar cells [1, 2, 3]. The structure of anatase is the most suitable for in the solar spectrum, the band gap of T iO2 should be tuned, photo catalytic applications It is one of the reasons for attracting a lot of research interest into the properties of T iO2. It is used in de-synthesizing photo cells as a band, non-metal doping usually shifts the valence band edge common photocathode
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