New small organic molecules based on thieno[2,3-b]indole for efficient bulk heterojunction organic solar cells: a computational study

This study aims to evaluate the characteristics of novel organic D-π-A-π-D class small-molecules by using carefully the density functional theory, and time-dependent density functional theory calculations. Thedesigned sequence of (D-A) BHJ-1a to BHJ-4a in organic Bulk Heterojunction (BHJ) solar cells has been comprehensively analysed. Thiéno[2,3-b]indole (TI) has been used as donor, and Diketopyrrolopyrrole (DPP) as acceptor for all compounds....