Radiation induced hydrogen rearrangement in poly(3-alkylthiophene)

Abstract

Defects caused by radiation induced hydrogen rearrangement may be a source of recombination centers in organic solar cells. It is important to determine the minimum energy required to form such defects. We present density functional calculations of the energy barriers that must be surmounted to form hydrogen related defects in polymers such as poly(3-alkylthiophene). Pathways corresponding to interpolymer and intrapolymer H rearrangements were explored. The calculations indicate that radiation induced gap state production in polymers such as poly(3-alkylthiophene) becomes possible when the energy of the incident radiation exceeds a threshold value in the range from 2.7 to 3.2 eV.