First-Principles Study on Structural, Electronic and Optical Properties of TiO₂ for Dye-Sensitized Solar Cells Photoanode

Abstract

First-principles study based on density functional theory (DFT) framework for structural, electronic and optical properties of titanium dioxide (TiO2) in anatase and rutile phases are investigated. Anatase phase exhibits wide band gap compare to rutile phase. The partial and total density of states for TiO2 (anatase and rutile) describes the occupying of titanium (Ti) and oxygen (O) atoms at each energy level. TiO2 has a high dielectric constant to avoid the recombination process while its high refractive index provides the efficient of light diffusion. The optical absorption of TiO2 occurs in ultraviolet (UV) light of the wavelength photon. The results from the first-principles calculations will be helpful to give an understanding about the properties of TiO2 as promising photoanode in dye-sensitized solar cell (DSSC).

Low Temperature Preparation of PbS Thin Films by Chemical Bath Deposition and the Photovoltaic Performance in Heterojunction Solar Cells

“…However, the quantum confinement effect may not be significant due to the films had larger crystal sizes beyond the quantum confinement in this experiment. In addition, there were some studies attributed the dependence of the band gap potentially to the residual strain, defects, film thickness, crystal size and morphology beyond the influence of the quantum confinement effect and quantum size effects [2,18]. Table 1 The photovoltaic performance parameters of PbS/TiO 2 solar cells.…”

Electronic, Structural, and Optical Properties of Mono-Doped and Co-Doped (210) TiO2 Brookite Surfaces for Application in Dye-Sensitized Solar Cells—A First Principles Study

“…In the DSCCs, the TiO 2 semiconductor is very important for the efficiency of the cell as the dye molecules adsorb on its surface. The dye molecules are used for the photonadsorption and they are the source of the photocurrent of the solar cells [ 3 , 4 , 5 , 6 ]. However, the electron band gap of TiO 2 is relatively large (3.2 eV for anatase, 3.0 eV for rutile and 3.4 eV for brookite) [ 7 , 8 , 9 , 10 ].…”