Charge transfer processes in dye-sensitized solar cells based on flavonoid derivatives: A computational study

In this work, we have theoretically investigated electronic properties of flavonoid derivatives as the photosensitizers in natural dye-sensitized solar cells (NDSSCs) and described charge transfer dynamic of apigenin and chrysin dyes through quantum reactivity indices. All calculations were done by density functional theory (DFT), time-dependent (TD-DFT) methods and natural bond orbital (NBO) analysis. The results showed that these natural dyes as sensitizers are useful to be used in NDSSCs. Inverse correlation between eVOC with the electronic chemical hardness (η), electronic chemical potential (μ) and chemical electrophilicity (ω) values of the natural dyes show that the dyes having less resistance to electron escaping improve the electron injection in NDSSCs.

Keywords:

Natural dye , Quantum descriptor , Photosensitizer , Charge transfer , Solar cell