Rational design and characterization of high-efficiency planar A–π–D–π–A type electron donors in small molecule organic solar cells: A quantum chemical approach

Exploring the electro‐optical properties of conjugated polymers based on oligo‐selenophene and oligo(3,4‐ethylenedioxyselenophene)

“…The split valence 6‐311G(d) basis set was used for all atoms. Hybrid functional B3LYP has been successfully employed widely to investigate optoelectronic properties of organic molecules . Furthermore, in order to select the appropriate level of theory and ensure the accuracy of the results, the B3LYP/6‐311G(d) and CAM‐B3LYP/6‐311G(d) levels of theory were applied.…”

“…In order to select suitable oligomers for use in polymer solar cells, structural, electronic and optical properties of oligo‐selenophene (OS) and oligo(3,4‐ethylenedioxyselenophene) (OEDOS) were studied. Also, bond length alternation (BLA), light‐harvesting efficiency (LHE) and exciton lifetime ( τ ) were evaluated for OS and OEDOS oligomers.…”

Novel dipolar 5,5,10,10-tetraphenyl-5,10-dihydroindeno[2,1-a]-indene derivatives for SM-OPV: A combined theoretical and experimental study

“…According to the literature data, the open-circuit current (V oc ) and energy driving force (DE) can be estimated by the E HOMO and E LUMO of the electron donor molecule and electron acceptor molecule (PCBM) [31,44,49,72]. V oc can be determined by the orbital energy difference between the E HOMO of the electron donor molecule and the E LUMO of PCBM.…”

“…Recently, OPV devices containing novel semiconductor polymers exhibiting PCE above 8% were proposed [25][26][27][28][29]. Therefore, studies of the relationship between photoactive material properties and device performances and design of an ideal electron-donating material are still major subjects for theoretical and experimental researchers [30,31].…”

Peripheral group effects on the photophysical and photovoltaic properties of bulk-heterojunction type solar cells based on star-shaped conjugate molecules with triphenylamine core

“…Bulk heterojunction (BHJ)etype OPVs based on small conjugated organic molecules and fullerene derivatives are attractive for many reasons, including well-defined structures, simple purification, defined molecular weights, ready production on large scales, and good batch-to-batch reproducibility [2,3]. Such conjugated small molecules have included linear molecules [4,5], star-shaped molecules (SSMs) [6,7], X-shaped molecules [8,9], and dendritic molecules [10]. Among the many soluble organic conjugated molecules, SSMs have emerged as particularly attractive photo-energy conversion materials for OPVs [6,7].…”