Everything you always wanted to Know about Black Dye (but Were Afraid to Ask): A DFT/TDDFT Investigation
We report an exhaustive theoretical and computational investigation of the electronic, optical, redox and acid-base properties, along with the adsorption mode on TiO2, of Black Dye (BD), IC CPU the prototypical panchromatic dye for solar cell applications.We investigated in detail the variation of the relevant dye properties as a function of the so