End-capped group modification on cyclopentadithiophene based non-fullerene small molecule acceptors for efficient organic solar cells; a DFT approach

Designing dibenzosilole core based, A2–π–A1–π–D–π–A1–π–A2type donor molecules for promising photovoltaic parameters in organic photovoltaic cells

“…The reason behind this assumption is that generally, molecules with high absorption peaks tend to have lower band-gap, for easier transfer of electrons between the FMOs upon absorption of photons. 39 One of the properties related to photo-absorption is excitation, which occurs when a low-energy state electron is stimulated electrically to a high-energy state. Effective electron transport, along with greater spectral absorption at a longer wavelength may be accomplished, as a consequence of a smaller energy difference between the two states in which the excitation is to occur.…”

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

“…In the above equation, v oc is the normalized V OC and is enlisted in Table 8 using the formula . Where, e is the charge of 1 on the molecule, K B is the Boltzmann constant in eV and T is the average room temperature of 300 K. 61 From the values of FF in Table 8 , it can be evaluated that all the newly reported molecules can have better PCE than the reference molecule IOR, with the molecules of the “a” series being better than their alternates. Here, the IO3 a molecule, owing to its highest V OC , shows the maximum value of FF amongst all, and thus could be utilized in the active layer of organic solar cells with the aim of enhancing their solar efficiencies.…”

“…So, the lower this binding energy is, the better will be the charge dissociation. E b values in Table S3† are actually calculated through the difference between the values of optical and electronic band gap, as represented through the eqn (8) below 60,61 E b = E g − E x …”

Engineering of W-shaped benzodithiophenedione-based small molecular acceptors with improved optoelectronic properties for high efficiency organic solar cells

“…Lastly, the optimized neutral molecule's single point charge in the ground state is written as E 0 . 55 3 Results and discussion…”