Abstracto

In a Way to Increase the Efficiency of Solar Cells by Halogenated Hexacenes

Subhankar Sardar

A spin allowed internal conversion process, Singlet Fission (SF), is involved in solar cell where a excited molecule in singlet form interacts with the neighbouring ground state molecules to generate two excited triplets. This is effective pathway to overcome the Shockley - Queisser limit of 32% solar cell efficiency. The designing and characterization of new materials/ molecules is an interesting area of research to fever the SF process. In present article, we have theoretically modelled and investigated different halogenated hexacenes in detail. The –CN, a pseudo halogen, is further used here as another substituent in hexacene ring. The halogen atoms are substituted in four different un-equivalent positions of the Poly Aromatic Hydrocarbon (PAH) ring to modify the chemical properties of the hexacene for systematic investigation of their chemical properties. The geometries, electronic structures, frontier molecular orbital (FMO) energies, and excited state energies associated with fission process of the substituted polyhydrocarbons are investigated with the TDDFT method with well-known quantum chemistry software, ORCA.