Structural, optical and photovoltaic properties of unfused Non-Fullerene acceptors for efficient solution processable organic solar cell (Estimated PCE greater than 12.4%): A DFT approach

Impact of various heterocyclic π-linkers and their substitution position on the opto-electronic attributes of the A–π–D–π–A type IECIO-4F molecule: a comparative analysis

“…52 Thus, the greater the value of f , the greater will be the LHE, and in return greater will be the photovoltaic abilities of the molecule. 53 Between our newly reported series, the “a” series once again gave better results than its relative counterpart and thus could exhibit better charge transfer attributes than the “b” series. The values of LHE in Tables 4 and 5 were obtained from the formula written below.LHE = 1 − 10 − f Here, LHE is the light harvesting ability, while f is the oscillator strength.…”

Synergistic end-capped engineering on non-fused thiophene ring-based acceptors to enhance the photovoltaic properties of organic solar cells

“…Among all the molecules, 4T7 has the maximum LHE value (0.9987). According to the following eqn (6) , 65 LHE has a direct relationship with the short circuit current ( J SC ): where LHE stands for the light harvesting efficiency, J SC for the short circuit current, η collect for the determined charge assembly, and ϕ injected for the electron injection in the above equation. Because the above equation links LHE with J SC , the changes in LHE were shown to have a direct effect on J SC .…”

“…Among all the molecules, 4T7 has the maximum LHE value (0.9987). According to the following eqn (6), 65 LHE has a direct relationship with the short circuit current (J SC ):…”

Facile synthesis of annulated benzothiadiazole derivatives and their application as medium band gap acceptors in organic photovoltaic devices

“…Theoretical calculations were performed to investigate the frontier molecular orbital electron distribution and molecular geometry of FBTSCN-IDT and BTSCN-IDT, using density functional theory (DFT) with B3LYP/6-31G(d,p) basis set. 43–45 The octyl chain was replaced by methyl groups to simplify the calculations. The frontier molecular distribution is accordant with the different electronic properties of each building unit, with the HOMO mainly distributed over the conjugated core, while the LUMO localizes largely on BT unit (Fig.…”

“…Theoretical calculations were performed to investigate the frontier molecular orbital electron distribution and molecular geometry of FBTSCN-IDT and BTSCN-IDT, using density functional theory (DFT) with B3LYP/6-31G(d,p) basis set. [43][44][45] The octyl chain was replaced by methyl groups to simplify the calculations.…”