Rational design of non-fullerene acceptors via side-chain and terminal group engineering: a computational study

Abstract

We investigated the optoelectronic and photovoltaic properties of three types of acceptor-donor-acceptor-based non-fullerene acceptor (NFA) molecules for organic solar cell (OSC) applications. Density functional theory and its time-dependent variant were...

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

“…Transition density matrix is a valuable tool in determining the extent of charge transition inside the molecule 81,82 . It not only conveys the locations of holes and electrons in the molecule but also informs about the rate of charge transfer and excited states in the molecule 83 . In TDM plot, the two regions require attention to understand their importance; one is diagonal, and the other is off‐diagonal.…”

“…81,82 It not only conveys the locations of holes and electrons in the molecule but also informs about the rate of charge transfer and excited states in the molecule. 83 In TDM plot, the two regions require attention to understand their importance; one is diagonal, and the other is off-diagonal. The off-diagonal region represents the charge transfer taking place in the molecule, while the diagonal region represents the excited states.…”

Unveiling symmetry: a comparative analysis of asymmetric and symmetric non-fullerene acceptors in organic solar cells

“…The ionization potential (IP) and electron affinity (EA) were estimated as follows: IP = E C c − E N n and EA = E N n − E A a , where the subscript depicts the charge state (neutral, cation, or anion) and the superscript depicts the geometry of the optimized structure. 53…”

“…, where the subscript depicts the charge state (neutral, cation, or anion) and the superscript depicts the geometry of the optimized structure. 53 The open circuit voltage (V OC ) of the compounds was evaluated using eqn (11): 53,54 qV…”

Design and screening of B–N functionalized non-fullerene acceptors for organic solar cells via multiscale computation

“…Theoretical V OC values are calculated using the relation V OC = (| E D HOMO | − | E A LUMO |) − 0.3, where E D HOMO and E A LUMO are the HOMO and LUMO energy levels of the donor and NFA molecules, respectively. 53,54 In this study, we have considered one unit of FTAZ polymer as the donor molecule, as the experimental measurements were done for the bulk mixture between INIC3 and this polymer. 33 The geometry and energy of the polymer unit were computed at the same level of theory as described for the NFA molecules (Fig.…”