Here, photovoltaic behaviors of the human-shaped molecules named Nanokid
and Nanoathlete (monomeric forms) and Nanoputain dimer1 and Nanoputain
dimer2 (hetero-dimers) based on the quantum chemistry were investigated.
For all studied anthropomorphic molecules, tuning the electrophilicity
decreases the energy barrier of the electron injection. Nanokid and
Nanoathlete have greater activity against solar light, which shows more
favorable photovoltaic parameters. Although Nanoputain dimers represent
better charge transfer indices and intramolecular charge transfer, they
have low oscillating strength. The maximum peaks of the current and
efficiency in different absorption wavelengths are originated from the
increase in the light-harvesting efficiency and decrease in the energy
barrier of the electron injection. Finally, Nanokid and Nanoathlete are
proposed as better candidates to be used in the photovoltaic cells.