The frontier orbitals between 4-tert-butylpyridine and TiO2 are sufficiently overlapped to induce the negative shift of Fermi energy, increasing the open-circuit voltage.
The guanidinium cations can be tightly absorbed on TiO2 surface by electrostatic attraction to form a passivated layer, depressing the recombination rate and improving the short-circuit photocurrent.
The photovoltaic performance might be as a result of a synergistic effect of co-additives due to the competitive effect between volume and electrostatic effect.