Theoretical Study of Organic Sensitizers for DSSCs: Effects of anchoring groups and adsorption configurations

• Main Authors: Wei-Chieh Chen, 陳葳潔
• Other Authors: Jyh-Chiang Jiang
• Format: Others
• Language: en_US
• Published: 2016
• Online Access: http://ndltd.ncl.edu.tw/handle/16872250007271897974

碩士 === 國立臺灣科技大學 === 化學工程系 === 104 === With the increasing in energy demand, solar cells have been attracted widespread attention because of its sustainability and eco-friendly. Dye sensitized solar cell (DSSC) develops rapidly in recent years due to relatively low cost, simple process and low pollution, etc., but still low photoelectric conversion efficiency as well as to the commercial value, there is still much room for improvement. In this study, a new set of D-π-A type organic dye sensitizers was designed with different acceptor and anchoring groups and systematically investigated their optoelectronic properties for the efficient dye sensitized solar cell applications using density functional theory (DFT) and time-dependent density functional theory (TD-DFT) in Gaussian 09. The dye aggregation was studied through molecular dynamics simulation (MD). In addition, the photoelectric properties of the dye was extended to the electronic nature between dye and semiconductor using the first principle Vienna Ab-initio Simulation Package (VASP). From the density of states (DOS) analysis, the electron coupling as well as electron injection from dye to TiO2 anatase (101) surface were investigated. The calculations illustrate that the dye adsorption mode is important. It not only changes the electron transfer ability, but the open circuit voltage thus affect the overall efficiency and the stability of the device. In this work, the role of anchoring group is well understood which helps the dye design in future. Through the theoretical calculation in dye adsorption model, we expect that the favorable adsorption mode can be controlled by experimental conditions. Furthermore, we hope not only the traditional experimental analysis, but the calculation from a theoretical point of view in this work can give new ideas for improving DSSC devices.