Abstract
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•For the first time, the role of Ru on the defect of electronic structure is reported.•A TiO2 (P-25)+Ru-TiO2+Li0.01Ni0.99O electrode was used to enhance Voc and Jsc of DSSCs.•Voc is 9.5% higher and Jsc is 83.4% higher than the values of conventional DSSCs.•Principles on which the proposed electrode was designed could be extended to PV devices.
At both micro- and electronic levels, this paper investigates the effects of Ru-doping on the efficiency of TiO2-based dye-sensitized solar cells (DSSCs). A two-layered working electrode design, one for TiO2 (P-25) and the other for Ru-doped TiO2, respectively with and without a p-n junction, is applied. Two calculations based on first principles thermodynamics using the computer software (FactSage) are performed to simulate the chemical equilibria of Ru-TiO2 particles at 600°C as well as to demonstrate the ability of Ti and Ru in taking oxygen atoms to form TiO2 or RuO2 at 600°C. Our results reveal a 9.5% increase in open-circuit photovoltage (Voc) as well as a 83.4% increase in short-circuit photocurrent density (Jsc), compared with the DSSC fabricated with a TiO2 electrode. The observed enhancement in both Voc and Jsc can be explained by Ru-modified defect levels in the TiO2 band gap, which may be the origin of the improved performance. Due to the formation of a p-n junction (p-type Li-doped NiO and n-type Ru-doped TiO2) in the working electrode, the value of Voc has been further increased while maintaining a high Jsc. This study advances our fundamental understanding and methodology on metal-doping in general photo-electrodes.