Theoretical Studies of Titanium Dioxide for Dye-Sensitized Solar Cell and Photocatalytic Reaction

Abstract

This chapter aims to provide researchers in the field of photovoltaics with the valuable information and knowledge needed to understand the physics and modeling of titanium dioxide for dye-sensitized solar cell and photocatalytic reaction. The electronic band structure of titanium dioxide, the treatment of the excited state of titanium dioxide, the molecular dynamics and ultrafast quantum dynamics simulations, and several promising photocatalytic schemes and important considerations for theoretical study are addressed and reviewed. The advanced computational strategies and methods and optimized models to achieve exact simulation are described and discussed, including first principle calculations, nonadiabatic molecular and quantum dynamics, wave function propagation methods, and surface construction of titanium dioxide. These advanced theoretical investigations have become highly active areas of photovoltaics research and powerful tools for the supplement and prediction of related experimental efforts.

Numerical investigation of octakis (4-methoxyphenyl) spiro [fluorene-9, 9′ xanthene]−2, 2′, 7, 7′-tetraamine) (X60) as hole transport layer in solid-state dye-sensitized solar cell

“…Due to its excellent properties, including a large surface area, wide band gap energy, a high conduction band edge, and excellent chemical stability, TiO 2 is the predominant semi-conductor in SSDSSC structures [37][38][39]. Figure 8 depicts the effect of TiO 2 thickness (from 0.1 μm to 0.5 μm) on J-V characteristics.…”

Natural dyes from amazon forest: potential application in dye-sensitized solar cells

“…Table 3 shows the main classes of molecules present in natural dyes responsible for the light absorption in the visible region. In DSSCs it is desired that the photoanode is formed by a nanostructured TiO 2 mesoporous layer that guarantees a good diffusion of the dye and the electrolyte [33,34]. XRD technique is used to demonstrate the structural characteristics of the deposited TiO 2 layer on the ITO/ glass substrate.…”

Synthesis of Titanium Dioxide via Surfactant-Assisted Microwave Method for Photocatalytic and Dye-Sensitized Solar Cells Applications

“…Therefore, a change of strategy which entails the development of new technologies [4] that will not have a negative impact on the natural environment [5] is one of the most important goals for humans. To this end, green chemistry assumptions have been developed and, in recent years, they have been focused on processes such as the photocatalysis [6] or dye-sensitized solar cells (DSSC) [7]. The growing interest in the above-mentioned processes is also reflected by the increasing number of scientific articles.…”