The optoelectronic properties of new dyes based on thienopyrazine

In this article, we present the quantum result of six dyes based on thienopyrazine (D1-D6) with donor-π-acceptor structure (D-π-A) using DFT/B3LYP/6-31G(d,p) and TD-DFT/CAM-B3LYP/6-31G(d,p) levels. The donor unit varied and the influence was investigated. The study of structural, electronic, and optical properties of these dyes could help design more efficient functional photovoltaic organic materials. Key parameters in close connection with the short-circuit current density (Jsc) including light harvesting efficiency, injection driving force (ΔGinject), and total reorganization energy (λtotal) are discussed in this work.