Abstract:Three dimensional (3D) acceptor‐donor‐acceptor (A−D‐A) type small molecules (M1, M2, M3 and M4) are theoretically investigated for optoelectronic properties. The designed molecules contain spirobifluorene as core unit linked with end capped acceptors through four four thieno‐[3,2‐b]Thiophene (TT) units. The end capped acceptors are (3‐methyl‐2‐thioxothiazolidin‐4‐one) (M1), 2‐(2‐ethylidene‐5,6‐difluoro‐3‐oxo‐2,3‐dihydroinden‐1‐ylidene)malononitrile (M2), 2‐(3‐ethyl‐4‐oxothiazolidin‐2‐ylidine)malononitrile (M3)… Show more
“…The transition density matrix enables us to evaluate: (i) the interaction between the donor and acceptor moieties with each other in the excited state; (ii) the electronic excitation; and (iii) the electron hole localization. 58 To study it, we divided our molecules into D (donor core unit), B (combined bridge group), and A (end capped acceptors) parts. It is clear from the TDM diagrams (Fig.…”
Section: Transition Density Matrix and Exciton Binding Energymentioning
Non-fullerene small acceptor molecules have gained significant attention for application in organic solar cells owing to their advantages over fullerene based acceptors.
“…The transition density matrix enables us to evaluate: (i) the interaction between the donor and acceptor moieties with each other in the excited state; (ii) the electronic excitation; and (iii) the electron hole localization. 58 To study it, we divided our molecules into D (donor core unit), B (combined bridge group), and A (end capped acceptors) parts. It is clear from the TDM diagrams (Fig.…”
Section: Transition Density Matrix and Exciton Binding Energymentioning
Non-fullerene small acceptor molecules have gained significant attention for application in organic solar cells owing to their advantages over fullerene based acceptors.
“…TDMs method is a key point which enables us to estimate the (i) electron hole localization; (ii) electronic excitation and (iii) excited state interaction among acceptor and donor units. 67 To study these effects, we divided our reference R and designed molecules M1-M5 into three segments namely; donor (D), p-bridge (B) and acceptor (A). The TDMs diagrams indicate that reference R and M3 molecules exhibit similar behaviour in which electron coherence is partially available on the diagonal of donor, more on the bridge segment and mostly present on the end-capped acceptor moieties.…”
Section: Transition Density Matrix (Tdms) and Exciton Binding Energy mentioning
Five new molecules (M1–M5) were designed by structural modification of acceptor moiety (rhodanine-3-acetic acid) of well-known synthesized dye JY05, and their optoelectronic properties are evaluated to be used as donor molecules in organic solar cells.
“…Spirobiuorene has been used to design three-dimensional solar cells to prevent agglomeration of the dye molecules by modulating the acceptor groups to optimize PCE. [23][24][25][26][27] In this work, we report a new spacer to avoid the p-p aggregation of dye sensitizer molecules in DSSCs. The p spacer units have been replaced with the rigid s-homo-conjugated framework.…”
Section: Introductionmentioning
confidence: 99%
“…To support the FMO diagram, the total density of states and partial density of states (PDOS) have been calculated for all the studied dyes in CAM-B3LYP/6-31G(d) in THF using the CPCM solvent model. [23][24][25] The studied dye molecules (1-6) have been divided into three parts donor, spacer and acceptor units (Scheme 2). In PDOS spectra distribution pattern of donor, spacer and acceptor units are represented by red, green and blue lines, respectively (Fig.…”
mentioning
confidence: 99%
“…50 Transition density matrix estimates the nature of transition and the TDM map can be employed to probe the possibility of excitation escaped from coulomb attraction. [24][25][26][27] The TDM absorption and emission are computed for S1 state in the same environment. TDM method is important to estimate electronic excitation interaction between different parts of dyes in excited state and hole localization.…”
This work reports homoconjugated norbornylogous spacers to supress agglomeration of dye molecules with improved efficiency of dye sensitized solar cells.
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