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Momento

versão impressa ISSN 0121-4470

Resumo

MENDOZA, Miguel A.  e  ROJAS, Justo A.. ANALYSIS OF THE OPTICAL PROPERTIES OF TiO2 ANATASE DOPED WITH N AND F BASED ON FIRST PRINCIPLES CALCULATIONS. Momento [online]. 2019, n.58, pp.1-16. ISSN 0121-4470.  https://doi.org/10.15446/mo.n58.72149.

The use of TiO2 in the construction of solar cells has a severe limitation: its wide band gap of approximately 3.2 eV that only allows it to absorb radiation in the ultraviolet (UV) region λ < 380 nm. This severely reduces the efficiency of solar energy to 5 %. In the present investigation the exchange-correlation potential of Perdew-Burke-Ernzerhof (PBE) was used in the framework of the density functional theory (DFT) implemented in the WIEN2k code that uses the linearized augmented plane waves (FP-LAPW) as an approximation of the basis for the Kohn-Sham orbitals, to calculate the optical properties and electronic structure of TiO2 anatase doped with N and/or F. It has been observed that the phase anatase of TiO2 doped with F, N or the FN codoping exhibits a decrease in the band gap up to 17% for doping with N at a concentration of 10.4%, and that this reduction of the gap is associated with the best absorption in the visible area of the spectrum of the systems studied. The results indicate that TiO2 anatase doped in different concentrations can increase the efficiency of photovoltaic cells and that this increase in efficiency is proportional to the concentration of the doping element for monodopated systems. The codoped system, which is continuously reported as better, in terms of reduction of the gap and the absorption of radiation, compared with the monodoped systems, has not shown to be in the codoped system by substitution with N and F.

Palavras-chave : Optical properties; density Functional Theory; FP-LAPW; absorption coefficient; Band gap.

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