Research Article
DFT Studies of p-N,N-(Dimethylamino) Benzoic Acid with Para or Meta–Electron Withdrawing or Donating Moieties for Dye-Sensitized Solar Cells (DSSCs)
Table 5
The calculated band gap (∆E), ground () and excited state () oxidation potentials, vertical transition energy (), driving force for dye regeneration (∆Greg), electron injection efficiency (∆Ginject), open circuit photovoltage (VOC), and binding energy (Eb) of the dye D1 and its derivatives D1.1–D1.7 in a DMSO solvent medium. They were calculated by using the TD-B3LYP/6-311++G level of theory.
|