Tight-Binding Quantum Chemistry Study on Excitation Properties of Perylene with Acrylic Acid on Anatase(001) Surface

摘要

The dye-sensitize solar cell (DSSCs) attracted considerable attentions because of potentially low cost. Organic dye sensitizers have been recognized as one of the most important parts for DSSCs to reduce the cost and improve the performance. In addition, computational predication in advance and subsequent synthesis of the ultimately tailor dye sensitizers is also an alternative approach to reduce the cost. However, the high computational cost of conventional computational method limited the study on large-scale DSSCs. Hence, tight-binding quantum chemistry method was developed to challenge electronic properties and excitation spectra of the complicated dye-sensitized TiO_2 systems.