Impact of end-capped modification of MO-IDT based non-fullerene small molecule acceptors to improve the photovoltaic properties of organic solar cells

Quantum chemical modification of indaceno dithiophene-based small acceptor molecules with enhanced photovoltaic aspects for highly efficient organic solar cells

“… 51 Energy needed to make a likely transition is called excitation energy ( E x ), 52 as a matter of fact, improving ICT functionality can be achieved by expanding the absorption spectrum, decreasing the E x , or raising the f . 53 Compared to IDSTR, IDST1–IDST7 molecules have lower E x while IDST4–IDST7 molecules have higher f , in consequence of this, they might have more efficient ICT.…”

“…The optical properties of organic photovoltaic devices and the amount of radiation produced by electrical stimulation between two levels of energy are both highly dependent on a dimensionless quantity termed oscillator strength (f). 51 Energy needed to make a likely transition is called excitation energy (E x ), 52 as a matter of fact, improving ICT functionality can be achieved by expanding the absorption spectrum, decreasing the E x , or raising the f. 53 Compared to IDSTR, IDST1-IDST7 molecules have lower E x while IDST4-IDST7 molecules have higher f, in consequence of this, they might have more efficient ICT.…”

Novel A-π-D-π-A type non-fullerene acceptors of dithienyl diketopyrropopyrrole derivatives to enhance organic photovoltaic applications: a DFT study

“…In contrast, the IPs of compounds with strong electron-withdrawing groups are higher, as the HOMO is more stable and electron removal is rather difficult. In accordance with Koopman's theorem 46,47 the IP and EA of all the molecules under consideration were determined through eqn (4) and (5), 48 and the outcomes are presented in Table 2.IP = [ E + 0 − E 0 ]EA = [ E 0 − E − 0 ]Here, IP denotes ionization potential and EA symbolizes the electron affinity of the system. The neutral molecule has cation with energy that is characterized via E + 0 and anion with energy which is characterized via E − 0 .…”

Quantum modeling of dimethoxyl-indaceno dithiophene based acceptors for the development of semiconducting acceptors with outstanding photovoltaic potential

“…The corresponding DOS that can be both partial and total, determines the entire capability of molecules. 67 When planning the placement of FMOs in respect to the Mulliken charge density, DOS estimation is a crucial first step. At the designated level of theory, the DOS was deliberated for all of the probed molecules and PyMOlyze 1.1 was used to generate charts and graphs from the data.…”