Deconstructing the behavior of donor–acceptor copolymers in solution & the melt: the case of PTB7

Abstract

Molecular dynamics simulations of the donor–acceptor copolymer PTB7 at near experimental scale reveal structure–dynamics correlations in the condensed phase.

Nanoscale Mapping of Photo‐Induced Charge Carriers Generated at Interfaces of a Donor/Acceptor 2D‐Assembly by Light‐Assisted‐Scanning Tunneling Microscopy

“…This value is in good agreement with the simulated persistence length of the polymer in the glass phase. [ 25 ] The orientation of the domains relative to each other is a multiple of 30°, as observed for P3HT on Au (111) or HOPG. [ 26,27 ] This behavior is the fingerprint of the interaction of the polymer with the surface symmetry.…”

“…The annealing process was always achieved immediately before immersion of the substrates in the solution containing the molecules. thiophenediyl}, powder, average molecular weight: 18000 kDa, Pd 1,75) and PC 71 BM (3′H-cyclopropa [8,25] [5,6]fullerene-C70-D5h(6)-3′butanoic acid, powder, purity >99.9%) were purchased from Ossila and used without further purification. Both molecules were dissolved in CB (chlorobenzene, anhydrous, purity >99.8%) purchased from Sigma-Aldrich and used as received.…”

Mesoscale Simulations on Morphology Design in Conjugated Polymers and Inorganic Nanoparticles Composite for Bulk Heterojunction Solar Cells

“…[ 72,73 ] In the case , the effective statistical segment (85.4 Å) that is comparable with predictions (≈ 100 Å). [ 74,75 ] For all other simulations, we chose the value of . It should be noted that varying in the range 1–3 almost does not give much effect on the final results on morphology.…”

“…It is well known that P3HT is a semiflexible polymer with experimentally estimated values of the persistence length varying from 24 to 33 Å, [72,73] and the length of the statistical segment b should be approximately twice as large as the persistence length, i.e., it should be about 48-66 Å. For PTB7 and PTB7-Th, the persistence length is experimentally unknown, but PTB7 theoretical evaluations [74,75] give high values for the persistence length at about 60-100 nm due to fused π-electron system. Therefore, the used semiempirical method and the assumption of Gaussian statistics strongly underestimate the value of b.…”

“…These values are in good agreement with and obtained by means of simple averaging, = ( + ), where and are the mole fractions of comonomers Mi and Mj in the chain. [ 62 ] The data from literature for P3HT (the values δ = 19–20 (J cm −3 ) 1/2 [ 88–90 ] ) and for PT7 value δ = 18.72 (J cm −3 ) 1/2 [ 75 ] ) well fall into the established interval for For evaluations of the solubility parameters, we also used the calculations conducted within the framework of the molecular dynamics method with polymer consistent force field. [ 91 ] We used simulation protocols developed by us earlier for these purposes.…”