Alteration of the central core of a DF-PCIC chromophore to boost the photovoltaic applications of non-fullerene acceptor based organic solar cells

Abstract

Modifying the central core is a very efficient strategy to boost the performance of non-fullerene acceptors.

High-Efficiency and Low-Energy-Loss Organic Solar Cells Enabled by Tuning the End Group Modification of the Terthiophene-Based Acceptor Molecules to Enhance Photovoltaic Properties

“…The silver color of the molecules shows that regions are within the fitted plane. The MPD (maximal positive deviation) and MND (maximal negative deviation) evaluations revealed the positive and negative deviation of atoms from the plane …”

“…The MPD (maximal positive deviation) and MND (maximal negative deviation) evaluations revealed the positive and negative deviation of atoms from the plane. 37 AM5 molecules represent higher MPD (1.64215 Å) and MND values (−1.92376 Å), elaborating the highest positive and negative deviation of atoms from the plane. At the same time, AM2 exhibits the least MPD (0.78983) among all designs designed to explore the minimum positive deviation from the plane.…”

Exploring the Electronic, Optical, and Charge Transfer Properties of A-D-A-Type IDTV-ThIC-Based Molecules To Enhance Photovoltaic Performance of Organic Solar Cells

“…Herein, we examined only λ int . Eq was used to determine the electron mobility, while eq was preferred for hole mobility calculations λ e = [ E − 0 − E 0 ] + [ E 0 −  E − ] λ h = [ E + 0 − E 0 ] + [ E 0 + − E + ] Herein, E + 0 and E – 0 demonstrate the neutral energies of optimized geometries at cationic and anionic states while E 0 – and E 0 + illustrate the energy calculated from neutrally optimized geometries at +1 and −1 charge conditions.…”

“…Four distinct functionals, i.e., B3LYP, CAM-B3LYP, MPW1PW91, and ωB97XD were employed for the inspection of the optical behavior of reference ( IDTV-ThIC ) molecule at the 6-31G­(d,p) basis set of density functional theory. Among these density functionals, the MPW1PW91 was opted for further analysis of molecules due to the closeness of results of MPW1PW91 functional with experimental results. − As cited in the literature, the experimentally obtained λ max of IDTV-ThIC lies at 669 nm . While the theoretically acquired λ max of IDTV-ThIC appeared at 728, 523, 676 , and 486 nm for B3LYP , CAM-B3LYP , MPW1PW91 , and ωB97XD functionals, respectively.…”

Theoretical investigation of substituted end groups in thiophene‐phenyl‐thiophene (TPT) derivatives for high efficiency organic solar cells

“…It also determines the role of each fragment in making HOMO and LUMO. 66,67 In DOS plots, the atoms of the molecule are distributed according to their role, that is, acceptor, donor, and bridges, to observe the role of each fragment in the elevating of HOMO and LUMO levels. In the cur- rent investigation, the molecules were divided into two fragments acceptor and donor as cleared from A-D-A type confirmation.…”