2022
DOI: 10.1016/j.cplett.2022.140026
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DFT molecular modeling of A2-D-A1-D-A2 type DF-PCIC based small molecules acceptors for organic photovoltaic cells

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Cited by 22 publications
(10 citation statements)
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“…Because a low interaction coefficient lowers the interaction between the excitons at the interface and as a result increases their transfer toward respective electrodes. 71 Overall, except for the slightly higher one of M4 , all the proposed molecules have a lower value for this parameter if compared to the reference.…”
Section: Resultsmentioning
confidence: 76%
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“…Because a low interaction coefficient lowers the interaction between the excitons at the interface and as a result increases their transfer toward respective electrodes. 71 Overall, except for the slightly higher one of M4 , all the proposed molecules have a lower value for this parameter if compared to the reference.…”
Section: Resultsmentioning
confidence: 76%
“…86 For efficient charge movement, the designed acceptors are blended with relevant polymer donor material; PTB7-Th, which has a HUMO and LUMO of 5.20 eV and 3.59 eV. 71 This donor is excessively used in theoretical research to evaluate the computational V oc s. In this research, the values of V oc are examined by utilizing the LUMO level of designed molecules (assumed to be acceptors) and HOMO of donor material PTB7-Th, by utilizing the following equation: 87 where e is the charge on molecules, 0.3 is an empirical factor, and E defines energy levels of respective molecules' energy levels. The calculated V oc of M1–M5 and R vary in increasing order of R (1.61 V) < M5 (1.64 V) < M3 (1.67 V) < M2 (1.70 V) < M4 (1.72 V) < M1 (1.75 V) (Fig.…”
Section: Resultsmentioning
confidence: 99%
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“…The E b is an interesting electronic character to determine the extent of exciton dissociation and columbic interactions betwixt charge carriers, which explain the photovoltaic effects of organic dyes. [ 79 ] The binding energy affects the efficiency of J sc and plays a pivotal role in determining the fill factor. The smaller values of E b generally allow for a high PCE [ 80 ] and ensure considerable luminous flux in the organic solar cells studied.…”
Section: Resultsmentioning
confidence: 99%
“…31 , 32 . To investigate surface properties and functionality of a given structure one can calculate total dipole moment TDM; HOMO/LUMO band gap energy and mapping electrostatic potential (MESP) 33 35 .…”
Section: Introductionmentioning
confidence: 99%